C38H37N3O8 Tsis Tau Txais
| Cov khoom tseem ceeb ntawm lub cev | Tus nqi | Qhov xwm txheej |
| Molecular Luj | 663.72 ib | - |
| Ceev (Predicted) | 1.304 ± 0.06 g / cm3 | Kub: 20 ° C;Xov: 760 Torr |
| pKa (Predicted) | 8.27 ± 0.10 | Feem ntau acidic kub: 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]1O[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=C 6
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 Key
NZBGRVLZISPURB-LBFZIJHGSA-N
| Cov khoom muaj |
| Tshuaj lom neeg |
| Cov khoom muaj |
| Tshuaj |
| Qhov ntom |
| Lipinski |
| Cov qauv ntsig txog |
Tshuaj lom neeg
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Bioconcentration Factor | 5 250 | pH 1;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 5 250 | pH 2;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | ib 5260 | pH 3;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | ib 5260 | pH 4;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 5 250 | pH 5;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 5 200 | pH 6;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | ib 4720 | pH 7;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2460 ib | pH 8;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 466 ib | pH 9;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 96.9 ua | pH 10;Kub: 25 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tshuaj
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Koc | 16 000 | pH 1;Kub: 25 ° C | (1) ACD |
| Koc | 16 000 | pH 2;Kub: 25 ° C | (1) ACD |
| Koc | 16 000 | pH 3;Kub: 25 ° C | (1) ACD |
| Koc | 16 000 | pH 4;Kub: 25 ° C | (1) ACD |
| Koc | 16 000 | pH 5;Kub: 25 ° C | (1) ACD |
| Koc | 15800 ib | pH 6;Kub: 25 ° C | (1) ACD |
| Koc | 14400 ib | pH 7;Kub: 25 ° C | (1) ACD |
| Koc | ib 7510 | pH 8;Kub: 25 ° C | (1) ACD |
| Koc | 1420 | pH 9;Kub: 25 ° C | (1) ACD |
| Koc | 296 ib | pH 10;Kub: 25 ° C | (1) ACD |
| logD | 5.20 ib | pH 1;Kub: 25 ° C | (1) ACD |
| logD | 5.20 ib | pH 2;Kub: 25 ° C | (1) ACD |
| logD | 5.20 ib | pH 3;Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| logD | 5.20 ib | pH 4;Kub: 25 ° C | (1) ACD |
| logD | 5.20 ib | pH 5;Kub: 25 ° C | (1) ACD |
| logD | 5.19 ib | pH 6;Kub: 25 ° C | (1) ACD |
| logD | 5.15 | pH 7;Kub: 25 ° C | (1) ACD |
| logD | 4.87 ib | pH 8;Kub: 25 ° C | (1) ACD |
| logD | 4.15 | pH 9;Kub: 25 ° C | (1) ACD |
| logD | 3.46 ib | pH 10;Kub: 25 ° C | (1) ACD |
| logP | 5.198 ± 0.644 | Kub: 25 ° C | (1) ACD |
| Mass Intrinsic Solubility | 9.3 x 10-6 g / L | Kub: 25 ° C | (1) ACD |
| Loj Solubility | 9.3 x 10-6 g / L | pH 1;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 9.3 x 10-6 g / L | pH 2;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 9.3 x 10-6 g / L | pH 3;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 9.3 x 10-6 g / L | pH 4;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 9.3 x 10-6 g / L | pH 5;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 9.3 x 10-6 g / L | pH 6;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.1 x 10-5 g/L | pH 7;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 2.0 x 10-5 g / L | pH 8;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.1 x 10-4 g/L | pH 9;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 5.1 x 10-4 g / L | pH 10;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.1 x 10-5 g/L | Unbuffered Dej pH 7.00;Kub: 25 ° C | (1) ACD |
| Molar Intrinsic Solubility | 1.4 x 10-8 mol / L | Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.4 x 10-8 mol / L | pH 1;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.4 x 10-8 mol / L | pH 2;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.4 x 10-8 mol / L | pH 3;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.4 x 10-8 mol / L | pH 4;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.4 x 10-8 mol / L | pH 5;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.4 x 10-8 mol / L | pH 6;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.6 x 10-8 mol / L | pH 7;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 3.0 x 10-8 mol / L | pH 8;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.6 x 10-7 mol / L | pH 9;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 7.7 x 10-7 mol / L | pH 10;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.6 x 10-8 mol / L | Unbuffered Dej pH 7.00;Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Molecular Luj | 663.72 ib | ||
| pKa | 8.27 ± 0.10 | Feem ntau acidic kub: 25 ° C | (1) ACD |
| pKa | -1.66 ± 0.20 | Qhov kub thiab txias tshaj plaws: 25 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Qhov ntom
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Qhov ntom | 1.304 ± 0.06 g / cm3 | Kub: 20 ° C;Xov: 760 Torr | (1) ACD |
| Molar Volume | 508.6 ± 3.0 cm3 / mol | Kub: 20 ° C;Xov: 760 Torr | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Dawb Rotatable Bonds | 13 | (1) ACD | |
| H Txais | 11 | (1) ACD | |
| H Pub | 3 | (1) ACD | |
| H Pub/Acceptor Sum | 14 | (1) ACD | |
| logP | 5.198 ± 0.644 | Kub: 25 ° C | (1) ACD |
| Molecular Luj | 663.72 ib |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Cov qauv ntsig txog
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Polar Surface Area | 136 A2 | (1) ACD | |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra muaj
1 H NMR
13 C NMR
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