2-cyclopentyl-N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]acetamide

• ChemBase编号: 558586
• 分子式: C26H40N4O4
• 平均质量: 472.6202
• 单一同位素质量: 472.30495578
• SMILES: c1(c(nc2c(c(c(c(c2)OC)OC)OC)c1)N(C)C)CN(C(=O)CC1CCCC1)CCN(C)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN(C(=O)CC1CCCC1)CCN(C)C)c(n2)N(C)C
• InChI: InChI=1S/C26H40N4O4/c1-28(2)12-13-30(23(31)14-18-10-8-9-11-18)17-19-15-20-21(27-26(19)29(3)4)16-22(32-5)25(34-7)24(20)33-6/h15-16,18H,8-14,17H2,1-7H3
• InChIKey: RCPSRKJUZPHKBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]acetamide
• IUPAC传统名: 2-cyclopentyl-N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]acetamide
• 别名: 2-cyclopentyl-N-[2-(dimethylamino)ethyl]-N-{[2-(dimethylamino)-5,6,7-trimethoxy-3-quinolinyl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.687223
• LogD (pH = 7.4): 2.203182
• Log P: 3.4048588
• 摩尔折射率: 136.1203 cm^3
• 极化性: 53.41418 Å^3
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.92
• LOG S: -3.25
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 6