N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-4-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

• ChemBase编号: 855354
• 分子式: C29H36N4O4
• 平均质量: 504.62054
• 单一同位素质量: 504.27365565
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)c1ccc(cc1)C)CCCN1C(=O)CCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1ccc(cc1)C)CCCN1CCCC1=O)c(n2)N(C)C)OC
• InChI: InChI=1S/C29H36N4O4/c1-20-9-11-21(12-10-20)29(35)33(17-7-16-32-15-6-8-26(32)34)19-22-18-23-24(36-4)13-14-25(37-5)27(23)30-28(22)31(2)3/h9-14,18H,6-8,15-17,19H2,1-5H3
• InChIKey: BJBVBLTYYPQXOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-4-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-4-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-4-methyl-N-[3-(2-oxo-1-pyrrolidinyl)propyl]benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5587544
• LogD (pH = 7.4): 3.5860877
• Log P: 3.5864477
• 摩尔折射率: 146.2244 cm^3
• 极化性: 56.19836 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: 5.07
• LOG S: -4.54
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7