N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-3-(4-methylphenyl)propanamide

• ChemBase编号: 542923
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(C)C)CN(C(=O)CCc1ccc(cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)CCc1ccc(cc1)C)Cc1cc2ccc(cc2nc1N(C)C)OC
• InChI: InChI=1S/C26H33N3O3/c1-19-6-8-20(9-7-19)10-13-25(30)29(14-15-31-4)18-22-16-21-11-12-23(32-5)17-24(21)27-26(22)28(2)3/h6-9,11-12,16-17H,10,13-15,18H2,1-5H3
• InChIKey: ICKATKBOOYEUSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-3-(4-methylphenyl)propanamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-3-(4-methylphenyl)propanamide
• 别名: N-{[2-(dimethylamino)-7-methoxy-3-quinolinyl]methyl}-N-(2-methoxyethyl)-3-(4-methylphenyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.033633
• LogD (pH = 7.4): 4.5748854
• Log P: 4.589376
• 摩尔折射率: 129.4061 cm^3
• 极化性: 50.439964 Å^3
• 极化表面积: 54.9 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: 4
• 质子供体: 0
• Log P: 5.22
• LOG S: -5.35
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7