N-{[2-(4-chlorophenyl)-7-methoxyquinolin-3-yl]methyl}-N-cyclopropyl-2-methylpropanamide

• ChemBase编号: 500972
• 分子式: C24H25ClN2O2
• 平均质量: 408.9205
• 单一同位素质量: 408.16045573
• SMILES: N(C(=O)C(C)C)(Cc1c(nc2c(c1)ccc(c2)OC)c1ccc(cc1)Cl)C1CC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)C(C)C)C1CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H25ClN2O2/c1-15(2)24(28)27(20-9-10-20)14-18-12-17-6-11-21(29-3)13-22(17)26-23(18)16-4-7-19(25)8-5-16/h4-8,11-13,15,20H,9-10,14H2,1-3H3
• InChIKey: GWHOWTBZNUHMSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-chlorophenyl)-7-methoxyquinolin-3-yl]methyl}-N-cyclopropyl-2-methylpropanamide
• IUPAC传统名: N-{[2-(4-chlorophenyl)-7-methoxyquinolin-3-yl]methyl}-N-cyclopropyl-2-methylpropanamide
• 别名: N-{[2-(4-chlorophenyl)-7-methoxy-3-quinolinyl]methyl}-N-cyclopropyl-2-methylpropanamide

理论计算性质

JChem

• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.476568
• LogD (pH = 7.4): 5.487585
• Log P: 5.487727
• 摩尔折射率: 115.238 cm^3
• 极化性: 47.516876 Å^3

Provided by Chembridge

• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 4.85
• LOG S: -4.75