N-cyclopropyl-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-3-(2-methoxyphenyl)propanamide

• ChemBase编号: 650951
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: c1(c(nc2c(c1)ccc(c2)C)N(C)C)CN(C1CC1)C(=O)CCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCC(=O)N(C1CC1)Cc1cc2ccc(cc2nc1N(C)C)C
• InChI: InChI=1S/C26H31N3O2/c1-18-9-10-20-16-21(26(28(2)3)27-23(20)15-18)17-29(22-12-13-22)25(30)14-11-19-7-5-6-8-24(19)31-4/h5-10,15-16,22H,11-14,17H2,1-4H3
• InChIKey: KWYCPIRDNSEXCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-3-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-3-(2-methoxyphenyl)propanamide
• 别名: N-cyclopropyl-N-{[2-(dimethylamino)-7-methyl-3-quinolinyl]methyl}-3-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.533047
• LogD (pH = 7.4): 5.086796
• Log P: 5.1019163
• 摩尔折射率: 125.5738 cm^3
• 极化性: 49.03631 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.83
• LOG S: -5.74
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6