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

• ChemBase编号: 858858
• 分子式: C25H34N4O4S
• 平均质量: 486.62686
• 单一同位素质量: 486.23007659
• SMILES: c1(c(nc2c(c(c(c(c2)OC)OC)OC)c1)N(C)C)CN(C(=O)Cc1cscc1)CCN(C)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN(C(=O)Cc1cscc1)CCN(C)C)c(n2)N(C)C
• InChI: InChI=1S/C25H34N4O4S/c1-27(2)9-10-29(22(30)12-17-8-11-34-16-17)15-18-13-19-20(26-25(18)28(3)4)14-21(31-5)24(33-7)23(19)32-6/h8,11,13-14,16H,9-10,12,15H2,1-7H3
• InChIKey: ODDQVNNUSLWPGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.9299693
• LogD (pH = 7.4): 1.9604361
• Log P: 3.1621056
• 摩尔折射率: 136.7717 cm^3
• 极化性: 53.17638 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: 4.04
• LOG S: -3.25
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 6