N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-2,3-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-indole-7-carboxamide

• ChemBase编号: 629008
• 分子式: C32H39N5O4
• 平均质量: 557.68316
• 单一同位素质量: 557.30020475
• SMILES: c12[nH]c(c(c2cccc1C(=O)N(Cc1c(nc2c(c1)c(ccc2OC)OC)N(C)C)CCCN1C(=O)CCC1)C)C
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1cccc3c1[nH]c(c3C)C)CCCN1CCCC1=O)c(n2)N(C)C)OC
• InChI: InChI=1S/C32H39N5O4/c1-20-21(2)33-29-23(20)10-7-11-24(29)32(39)37(17-9-16-36-15-8-12-28(36)38)19-22-18-25-26(40-5)13-14-27(41-6)30(25)34-31(22)35(3)4/h7,10-11,13-14,18,33H,8-9,12,15-17,19H2,1-6H3
• InChIKey: RYOVZZPDYYAKSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-2,3-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-indole-7-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-2,3-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-indole-7-carboxamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-2,3-dimethyl-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1H-indole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.081356
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8570778
• LogD (pH = 7.4): 3.8844109
• Log P: 3.884771
• 摩尔折射率: 162.4606 cm^3
• 极化性: 63.17602 Å^3
• 极化表面积: 91.0 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: 5
• 质子供体: 1
• Log P: 5.81
• LOG S: -5.88
• 极化表面积: 91.0 Å^2
• 可自由旋转的化学键: 7