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

• ChemBase编号: 433144
• 分子式: C25H36N4O4
• 平均质量: 456.57774
• 单一同位素质量: 456.27365565
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)C(C)C)CCCN1C(=O)CCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)C(C)C)CCCN1CCCC1=O)c(n2)N(C)C)OC
• InChI: InChI=1S/C25H36N4O4/c1-17(2)25(31)29(14-8-13-28-12-7-9-22(28)30)16-18-15-19-20(32-5)10-11-21(33-6)23(19)26-24(18)27(3)4/h10-11,15,17H,7-9,12-14,16H2,1-6H3
• InChIKey: QPSSTOHZXMXFEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4346762
• LogD (pH = 7.4): 2.462014
• Log P: 2.4623742
• 摩尔折射率: 129.7141 cm^3
• 极化性: 50.58195 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.69
• LOG S: -2.92
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 6