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

• ChemBase编号: 460460
• 分子式: C28H33ClN4O4
• 平均质量: 525.03902
• 单一同位素质量: 524.21903324
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)c1cc(Cl)ccc1)CCCN1C(=O)CCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1cccc(c1)Cl)CCCN1CCCC1=O)c(n2)N(C)C)OC
• InChI: InChI=1S/C28H33ClN4O4/c1-31(2)27-20(17-22-23(36-3)11-12-24(37-4)26(22)30-27)18-33(15-7-14-32-13-6-10-25(32)34)28(35)19-8-5-9-21(29)16-19/h5,8-9,11-12,16-17H,6-7,10,13-15,18H2,1-4H3
• InChIKey: HAGMGTFTYPBLBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• IUPAC传统名: 3-chloro-N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• 别名: 3-chloro-N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]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): 3.6493778
• LogD (pH = 7.4): 3.6767108
• Log P: 3.677071
• 摩尔折射率: 145.988 cm^3
• 极化性: 56.302895 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: 5.35
• LOG S: -4.67
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7