N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-3,4,5-trimethoxybenzamide

• ChemBase编号: 426196
• 分子式: C27H36N4O4
• 平均质量: 480.59914
• 单一同位素质量: 480.27365565
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)c1cc(c(c(c1)OC)OC)OC)CCN(C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N(Cc1cc2cccc(c2nc1N(C)C)C)CCN(C)C
• InChI: InChI=1S/C27H36N4O4/c1-18-10-9-11-19-14-21(26(30(4)5)28-24(18)19)17-31(13-12-29(2)3)27(32)20-15-22(33-6)25(35-8)23(16-20)34-7/h9-11,14-16H,12-13,17H2,1-8H3
• InChIKey: CZZFNZPVGMFJCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-3,4,5-trimethoxybenzamide
• IUPAC传统名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-3,4,5-trimethoxybenzamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-3,4,5-trimethoxybenzamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.72112995
• LogD (pH = 7.4): 2.8099513
• Log P: 3.9149196
• 摩尔折射率: 140.6557 cm^3
• 极化性: 54.237732 Å^3
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.29
• LOG S: -3.16
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 5