N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-2-methylpropanamide

• ChemBase编号: 645116
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)C(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)C(C)C)Cc1cc2c(OC)ccc(c2nc1N(C)C)OC
• InChI: InChI=1S/C26H33N3O4/c1-17(2)26(30)29(15-18-8-10-20(31-5)11-9-18)16-19-14-21-22(32-6)12-13-23(33-7)24(21)27-25(19)28(3)4/h8-14,17H,15-16H2,1-7H3
• InChIKey: HWFXKYDNFMQOJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-2-methylpropanamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-2-methylpropanamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-N-(4-methoxybenzyl)-2-methylpropanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.4689817
• LogD (pH = 7.4): 4.496314
• Log P: 4.4966745
• 摩尔折射率: 130.7389 cm^3
• 极化性: 51.167347 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.87
• LOG S: -5.21
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 4