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

• ChemBase编号: 617071
• 分子式: C28H37N3O4
• 平均质量: 479.61108
• 单一同位素质量: 479.27840668
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)C(CC)CC)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)C(CC)CC)Cc1cc2c(OC)ccc(c2nc1N(C)C)OC
• InChI: InChI=1S/C28H37N3O4/c1-8-20(9-2)28(32)31(17-19-10-12-22(33-5)13-11-19)18-21-16-23-24(34-6)14-15-25(35-7)26(23)29-27(21)30(3)4/h10-16,20H,8-9,17-18H2,1-7H3
• InChIKey: OMURGCKQSBFWGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.358119
• LogD (pH = 7.4): 5.385452
• Log P: 5.385812
• 摩尔折射率: 139.9409 cm^3
• 极化性: 54.85501 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.92
• LOG S: -4.43
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 5