![C31H30N2O7 6H-Furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-6-on, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a ,9a-tetrahydro-3-Hydroxy-7-methyl-, (2R,3R,3aS,9aR)- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C31H30N2O7 6H-Furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-6-on, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a ,9a-tetrahydro-3-Hydroxy-7-methyl-, (2R,3R,3aS,9aR)- (9CI, ACI) Ausgezeechent Bild](https://cdn.globalso.com/nvchem/C31H30N2O7-6H-Furo.jpg)
C31H30N2O7 6H-Furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-6-on, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a ,9a-tetrahydro-3-Hydroxy-7-methyl-, (2R,3R,3aS,9aR)- (9CI, ACI)
| Schlëssel kierperlech Eegeschaften | Wäert | Zoustand |
| Molekulare Gewiicht | 542,58 | - |
| Kachpunkt (virausgesot) | 692,9±65,0 °C | Press: 760 Torr |
| Dicht (virausgesot) | 1,33 ± 0,1 g/cm3 | Temperatur: 20 °C; Press: 760 Torr |
| pKa (virausgesot) | 12,51 ± 0,60 | Déi meescht sauer Temperatur: 25 °C |
Canonical SMILES O=C1N=C2OC3C(O)C(OC3N2C=C1C)COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6
Isomeresch SMILES C(OC[C@H]1O[C@@]2([C@]([C@@H]1O)(OC=3N2C=C(C)C(=O)N3)[H] )[H])(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6
InChI
InChI=1S/C31H30N2O7/c1-19-17-33-29-27(40-30(33)32-28(19)35)26 (34)25(39-29)18-38-31(20-7-5-4-6-8-20,21-9-13-23(36-2)14-10-21
)22-11-15-24(37-3)16-12-22/h4-17,25-27,29,34H,18H2,1-3H3/t25-,26-,27+,29-/m1 /s1
InChI Schlëssel
BQEQCEZNLIKSSH-CITHKVLSSA-N
1 Aneren Numm fir dës Substanz
(2R,3R,3aS,9aR)-2-[[Bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7-methyl-6H-furo[2', 3':4,5]oxazolo [3,2-a]pyrimidin-6-on (ACI)
Spektrum verfügbar
1H NMR
13C NMR
Mass
| Eegeschafte verfügbar |
| Biologesch |
| Chemesch |
| Dicht |
| Lipinski |
| Struktur Zesummenhang |
| Thermesch |
Biologesch
| Immobilie | Wäert | Zoustand | Quell |
| Biokonzentratiounsfaktor | 2800 | pH 1; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 2800 | pH 2; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 2800 | pH 3; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 2800 | pH 4; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 2800 | pH 5; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 2800 | pH 6; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 2800 | pH 7; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 2800 | pH 8; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 2800 | pH 9; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 2790 | pH 10; Temperatur: 25 °C | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Chemesch
| Immobilie | Wäert | Zoustand | Quell |
| Koc | 10200 | pH 1; Temperatur: 25 °C | (1) ACD |
| Koc | 10200 | pH 2; Temperatur: 25 °C | (1) ACD |
| Koc | 10200 | pH 3; Temperatur: 25 °C | (1) ACD |
| Koc | 10200 | pH 4; Temperatur: 25 °C | (1) ACD |
| Koc | 10200 | pH 5; Temperatur: 25 °C | (1) ACD |
| Immobilie | Wäert | Zoustand | Quell |
| Koc | 10200 | pH 6; Temperatur: 25 °C | (1) ACD |
| Koc | 10200 | pH 7; Temperatur: 25 °C | (1) ACD |
| Koc | 10200 | pH 8; Temperatur: 25 °C | (1) ACD |
| Koc | 10200 | pH 9; Temperatur: 25 °C | (1) ACD |
| Koc | 10200 | pH 10; Temperatur: 25 °C | (1) ACD |
| log D | 4,84 | pH 1; Temperatur: 25 °C | (1) ACD |
| log D | 4,84 | pH 2; Temperatur: 25 °C | (1) ACD |
| log D | 4,84 | pH 3; Temperatur: 25 °C | (1) ACD |
| log D | 4,84 | pH 4; Temperatur: 25 °C | (1) ACD |
| log D | 4,84 | pH 5; Temperatur: 25 °C | (1) ACD |
| log D | 4,84 | pH 6; Temperatur: 25 °C | (1) ACD |
| log D | 4,84 | pH 7; Temperatur: 25 °C | (1) ACD |
| log D | 4,84 | pH 8; Temperatur: 25 °C | (1) ACD |
| log D | 4,84 | pH 9; Temperatur: 25 °C | (1) ACD |
| log D | 4,84 | pH 10; Temperatur: 25 °C | (1) ACD |
| logP | 4,839 ± 0,618 | Temperatur: 25 °C | (1) ACD |
| Mass Intrinsesch Solubilitéit | 3,6 x 10-4 g/l | Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 3,6 x 10-4 g/l | pH 1; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 3,6 x 10-4 g/l | pH 2; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 3,6 x 10-4 g/l | pH 3; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 3,6 x 10-4 g/l | pH 4; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 3,6 x 10-4 g/l | pH 5; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 3,6 x 10-4 g/l | pH 6; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 3,6 x 10-4 g/l | pH 7; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 3,6 x 10-4 g/l | pH 8; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 3,6 x 10-4 g/l | pH 9; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 3,6 x 10-4 g/l | pH 10; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 3,6 x 10-4 g/l | Ongebuffert Waasser pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molar Intrinsesch Solubilitéit | 6,6 x 10-7 mol/l | Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 6,6 x 10-7 mol/l | pH 1; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 6,6 x 10-7 mol/l | pH 2; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 6,6 x 10-7 mol/l | pH 3; Temperatur: 25 °C | (1) ACD |
| Immobilie | Wäert | Zoustand | Quell |
| Molar Solubilitéit | 6,6 x 10-7 mol/l | pH 4; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 6,6 x 10-7 mol/l | pH 5; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 6,6 x 10-7 mol/l | pH 6; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 6,6 x 10-7 mol/l | pH 7; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 6,6 x 10-7 mol/l | pH 8; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 6,6 x 10-7 mol/l | pH 9; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 6,7 x 10-7 mol/l | pH 10; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 6,6 x 10-7 mol/l | Ongebuffert Waasser pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molekulare Gewiicht | 542,58 | ||
| pKa | 12,51 ± 0,60 | Déi meescht sauer Temperatur: 25 °C | (1) ACD |
| pKa | -4,38±0,60 | Déi meescht Basistemperatur: 25 °C | (1) ACD |
| Damp Drock | 3,73 x 10-20 Torr | Temperatur: 25 °C | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Dicht
| Immobilie | Wäert | Zoustand | Quell |
| Dicht | 1,33 ± 0,1 g/cm3 | Temperatur: 20 °C; Press: 760 Torr | (1) ACD |
| Molar Volumen | 404,9 ± 7,0 cm3/mol | Temperatur: 20 °C; Press: 760 Torr | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Immobilie | Wäert | Zoustand | Quell |
| Fräi rotéierbar Obligatiounen | 9 | (1) ACD | |
| H Akzepter | 9 | (1) ACD | |
| H Donateuren | 1 | (1) ACD | |
| H Donateur / Akzeptanz Zomm | 10 | (1) ACD | |
| logP | 4,839 ± 0,618 | Temperatur: 25 °C | (1) ACD |
| Molekulare Gewiicht | 542,58 |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktur Zesummenhang
| Immobilie | Wäert | Zoustand | Quell |
| Polar Fläch Beräich | 99,1 A2 | (1) ACD | |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Thermesch
| Immobilie | Wäert | Zoustand | Quell |
| Kachpunkt | 692,9±65,0 °C | Press: 760 Torr | (1) ACD |
| Enthalpie vun der Verdampfung | 106,61 ± 3,0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flash Point | 372,8±34,3 °C | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spektrum verfügbar
1H NMR
13C NMR
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