N-cyclopropyl-N-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}-2-methylpropanamide

• ChemBase编号: 440225
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: c1(nc2c(cc1CN(C(=O)C(C)C)C1CC1)cccc2C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc2c(C)cccc2cc1CN(C(=O)C(C)C)C1CC1)OC
• InChI: InChI=1S/C26H30N2O3/c1-16(2)26(29)28(20-9-10-20)15-19-13-18-8-6-7-17(3)24(18)27-25(19)22-14-21(30-4)11-12-23(22)31-5/h6-8,11-14,16,20H,9-10,15H2,1-5H3
• InChIKey: ZUDGYMDIDPYTHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}-2-methylpropanamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}-2-methylpropanamide
• 别名: N-cyclopropyl-N-{[2-(2,5-dimethoxyphenyl)-8-methyl-3-quinolinyl]methyl}-2-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.2386823
• LogD (pH = 7.4): 5.2394233
• Log P: 5.239433
• 摩尔折射率: 121.9376 cm^3
• 极化性: 49.967106 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.85
• LOG S: -4.94
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4