N-cyclopropyl-N-{[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl}-2-methylpropanamide

• ChemBase编号: 782208
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: N(C(=O)C(C)C)(Cc1c(nc2c(c1)ccc(c2)C)c1cc(c(cc1)OC)OC)C1CC1
• Canonical SMILES: COc1cc(ccc1OC)c1nc2cc(C)ccc2cc1CN(C(=O)C(C)C)C1CC1
• InChI: InChI=1S/C26H30N2O3/c1-16(2)26(29)28(21-9-10-21)15-20-13-18-7-6-17(3)12-22(18)27-25(20)19-8-11-23(30-4)24(14-19)31-5/h6-8,11-14,16,21H,9-10,15H2,1-5H3
• InChIKey: VAAKGBOKYIIAJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl}-2-methylpropanamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl}-2-methylpropanamide
• 别名: N-cyclopropyl-N-{[2-(3,4-dimethoxyphenyl)-7-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): 5.227142
• LogD (pH = 7.4): 5.239276
• Log P: 5.239433
• 摩尔折射率: 121.9376 cm^3
• 极化性: 49.961044 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: 4.06
• LOG S: -4.48
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4