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

• ChemBase编号: 436478
• 分子式: C27H34N4O4S
• 平均质量: 510.64826
• 单一同位素质量: 510.23007659
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)c1sc(cc1)C)CCCN1C(=O)CCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1ccc(s1)C)CCCN1CCCC1=O)c(n2)N(C)C)OC
• InChI: InChI=1S/C27H34N4O4S/c1-18-9-12-23(36-18)27(33)31(15-7-14-30-13-6-8-24(30)32)17-19-16-20-21(34-4)10-11-22(35-5)25(20)28-26(19)29(2)3/h9-12,16H,6-8,13-15,17H2,1-5H3
• InChIKey: IZDAUSIHZYAYRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6040754
• LogD (pH = 7.4): 3.6314085
• Log P: 3.6317687
• 摩尔折射率: 143.1294 cm^3
• 极化性: 54.87019 Å^3
• 极化表面积: 75.21 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: 0
• Log P: 4.84
• LOG S: -3.78
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7