N-{[6,7-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-2,3-dimethyl-1H-indole-7-carboxamide

• ChemBase编号: 676121
• 分子式: C30H36N4O5
• 平均质量: 532.63064
• 单一同位素质量: 532.26857027
• SMILES: c12[nH]c(c(c2cccc1C(=O)N(Cc1c(nc2c(c1)cc(c(c2)OC)OC)N1CCOCC1)CCOC)C)C
• Canonical SMILES: COCCN(C(=O)c1cccc2c1[nH]c(c2C)C)Cc1cc2cc(OC)c(cc2nc1N1CCOCC1)OC
• InChI: InChI=1S/C30H36N4O5/c1-19-20(2)31-28-23(19)7-6-8-24(28)30(35)34(9-12-36-3)18-22-15-21-16-26(37-4)27(38-5)17-25(21)32-29(22)33-10-13-39-14-11-33/h6-8,15-17,31H,9-14,18H2,1-5H3
• InChIKey: KTLHNPIDSDLSKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6,7-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-2,3-dimethyl-1H-indole-7-carboxamide
• IUPAC传统名: N-{[6,7-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-2,3-dimethyl-1H-indole-7-carboxamide
• 别名: N-{[6,7-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(2-methoxyethyl)-2,3-dimethyl-1H-indole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.07975
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.4626586
• LogD (pH = 7.4): 4.068789
• Log P: 4.0867934
• 摩尔折射率: 152.5276 cm^3
• 极化性: 59.653797 Å^3
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.08
• LOG S: -6.15
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 6