C38H37N3O8 nach net zougewisen
| Schlëssel kierperlech Eegeschaften | Wäert | Zoustand |
| Molekulare Gewiicht | 663,72 | - |
| Dicht (virausgesot) | 1,304 ± 0,06 g/cm3 | Temperatur: 20 °C;Press: 760 Torr |
| pKa (virausgesot) | 8,27±0,10 | Déi meescht sauer Temperatur: 25 °C |
Canonical SMILES O=C1NC(=O)N(C=C1C(=O)NCC=2C=CC=CC2)C3OC(COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5 )C6=CC=C(OC)C=C6)C(O)C3
Isomeric SMILES
C(OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C(NCC3=CC=CC=C3)=O)C(=O)NC2=O) (C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6
InChI
InChI=1S/C38H37N3O8/c1-46-29-17-13-27(14-18-29)38(26-11-7-4-8-12-26,28-15-19-30(47- 2)20-16-28)48-24-33-32(42)21-34(49-33)4 1-23-31(36(44)40-37(41)45)35(43)39 -22-25-9-5-3-6-10-25/h3-20,23,32-34,42H,21-22,24H2,1-2H3,(H,39,43)(H,40) ,44,45)/t32-
,33+,34+/m0/s1
InChI Schlëssel
NZBGRVLZISPURB-LBFZIJHGSA-N
| Eegeschafte verfügbar |
| Biologesch |
| Eegeschafte verfügbar |
| Chemesch |
| Dicht |
| Lipinski |
| Struktur Zesummenhang |
Biologesch
| Immobilie | Wäert | Zoustand | Quell |
| Biokonzentratiounsfaktor | 5250 | pH 1;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 5250 | pH 2;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 5260 | pH 3;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 5260 | pH 4;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 5250 | pH 5;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 5200 | pH 6;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 4720 | pH 7;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 2460 | pH 8;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 466 | pH 9;Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 96,9 | 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 | 16000 | pH 1;Temperatur: 25 °C | (1) ACD |
| Koc | 16000 | pH 2;Temperatur: 25 °C | (1) ACD |
| Koc | 16000 | pH 3;Temperatur: 25 °C | (1) ACD |
| Koc | 16000 | pH 4;Temperatur: 25 °C | (1) ACD |
| Koc | 16000 | pH 5;Temperatur: 25 °C | (1) ACD |
| Koc | 15800 | pH 6;Temperatur: 25 °C | (1) ACD |
| Koc | 14400 | pH 7;Temperatur: 25 °C | (1) ACD |
| Koc | 7510 | pH 8;Temperatur: 25 °C | (1) ACD |
| Koc | 1420 | pH 9;Temperatur: 25 °C | (1) ACD |
| Koc | 296 | pH 10;Temperatur: 25 °C | (1) ACD |
| log D | 5.20 | pH 1;Temperatur: 25 °C | (1) ACD |
| log D | 5.20 | pH 2;Temperatur: 25 °C | (1) ACD |
| log D | 5.20 | pH 3;Temperatur: 25 °C | (1) ACD |
| Immobilie | Wäert | Zoustand | Quell |
| log D | 5.20 | pH 4;Temperatur: 25 °C | (1) ACD |
| log D | 5.20 | pH 5;Temperatur: 25 °C | (1) ACD |
| log D | 5.19 | pH 6;Temperatur: 25 °C | (1) ACD |
| log D | 5.15 | pH 7;Temperatur: 25 °C | (1) ACD |
| log D | 4,87 | pH 8;Temperatur: 25 °C | (1) ACD |
| log D | 4.15 | pH 9;Temperatur: 25 °C | (1) ACD |
| log D | 3.46 | pH 10;Temperatur: 25 °C | (1) ACD |
| logP | 5,198±0,644 | Temperatur: 25 °C | (1) ACD |
| Mass Intrinsesch Solubilitéit | 9,3 x 10-6 g/l | Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 9,3 x 10-6 g/l | pH 1;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 9,3 x 10-6 g/l | pH 2;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 9,3 x 10-6 g/l | pH 3;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 9,3 x 10-6 g/l | pH 4;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 9,3 x 10-6 g/l | pH 5;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 9,3 x 10-6 g/l | pH 6;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 1,1 x 10-5 g/l | pH 7;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 2,0 x 10-5 g/l | pH 8;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 1,1 x 10-4 g/l | pH 9;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 5,1 x 10-4 g/l | pH 10;Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 1,1 x 10-5 g/l | Ongebuffert Waasser pH 7,00;Temperatur: 25 °C | (1) ACD |
| Molar Intrinsesch Solubilitéit | 1,4 x 10-8 mol/l | Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,4 x 10-8 mol/l | pH 1;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,4 x 10-8 mol/l | pH 2;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,4 x 10-8 mol/l | pH 3;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,4 x 10-8 mol/l | pH 4;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,4 x 10-8 mol/l | pH 5;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,4 x 10-8 mol/l | pH 6;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,6 x 10-8 mol/l | pH 7;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 3,0 x 10-8 mol/l | pH 8;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,6 x 10-7 mol/l | pH 9;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 7,7 x 10-7 mol/l | pH 10;Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 1,6 x 10-8 mol/l | Ongebuffert Waasser pH 7,00;Temperatur: 25 °C | (1) ACD |
| Immobilie | Wäert | Zoustand | Quell |
| Molekulare Gewiicht | 663,72 | ||
| pKa | 8,27±0,10 | Déi meescht sauer Temperatur: 25 °C | (1) ACD |
| pKa | -1,66±0,20 | Déi meescht Basistemperatur: 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 | 1,304 ± 0,06 g/cm3 | Temperatur: 20 °C;Press: 760 Torr | (1) ACD |
| Molar Volumen | 508,6 ± 3,0 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 | 13 | (1) ACD | |
| H Akzepter | 11 | (1) ACD | |
| H Donateuren | 3 | (1) ACD | |
| H Donateur / Akzeptanz Zomm | 14 | (1) ACD | |
| logP | 5,198±0,644 | Temperatur: 25 °C | (1) ACD |
| Molekulare Gewiicht | 663,72 |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktur Zesummenhang
| Immobilie | Wäert | Zoustand | Quell |
| Polar Fläch Beräich | 136 A2 | (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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