N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-2,3-dimethyl-1H-indole-7-carboxamide

• ChemBase编号: 503484
• 分子式: C30H39N5O4
• 平均质量: 533.66176
• 单一同位素质量: 533.30020475
• SMILES: c12[nH]c(c(c2cccc1C(=O)N(Cc1c(nc2c(c(c(c(c2)OC)OC)OC)c1)N(C)C)CCN(C)C)C)C
• Canonical SMILES: COc1cc2nc(N(C)C)c(cc2c(c1OC)OC)CN(C(=O)c1cccc2c1[nH]c(c2C)C)CCN(C)C
• InChI: InChI=1S/C30H39N5O4/c1-18-19(2)31-26-21(18)11-10-12-22(26)30(36)35(14-13-33(3)4)17-20-15-23-24(32-29(20)34(5)6)16-25(37-7)28(39-9)27(23)38-8/h10-12,15-16,31H,13-14,17H2,1-9H3
• InChIKey: JIHCQXBQXNFKDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-2,3-dimethyl-1H-indole-7-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-2,3-dimethyl-1H-indole-7-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[2-(dimethylamino)-5,6,7-trimethoxy-3-quinolinyl]methyl}-2,3-dimethyl-1H-indole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.080477
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.121601194
• LogD (pH = 7.4): 3.0120354
• Log P: 4.213243
• 摩尔折射率: 156.8919 cm^3
• 极化性: 61.21939 Å^3
• 极化表面积: 83.16 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.69
• LOG S: -5.22
• 极化表面积: 83.16 Å^2
• 可自由旋转的化学键: 5