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

• ChemBase编号: 620701
• 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)Cc1cscc1)CCCN1C(=O)CCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)Cc1ccsc1)CCCN1CCCC1=O)c(n2)N(C)C)OC
• InChI: InChI=1S/C27H34N4O4S/c1-29(2)27-20(16-21-22(34-3)8-9-23(35-4)26(21)28-27)17-31(25(33)15-19-10-14-36-18-19)13-6-12-30-11-5-7-24(30)32/h8-10,14,16,18H,5-7,11-13,15,17H2,1-4H3
• InChIKey: DLEMMEFLLWQMEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8059359
• LogD (pH = 7.4): 2.8332734
• Log P: 2.8336337
• 摩尔折射率: 142.3404 cm^3
• 极化性: 55.145103 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.14
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 8