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

• ChemBase编号: 585721
• 分子式: C28H38N4O4
• 平均质量: 494.62572
• 单一同位素质量: 494.28930572
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)Cc1cc(c(c(c1)OC)OC)OC)CCN(C)C
• Canonical SMILES: COc1cc(CC(=O)N(Cc2cc3cccc(c3nc2N(C)C)C)CCN(C)C)cc(c1OC)OC
• InChI: InChI=1S/C28H38N4O4/c1-19-10-9-11-21-17-22(28(31(4)5)29-26(19)21)18-32(13-12-30(2)3)25(33)16-20-14-23(34-6)27(36-8)24(15-20)35-7/h9-11,14-15,17H,12-13,16,18H2,1-8H3
• InChIKey: HLQJNYHXZTVHTR-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]-2-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC传统名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-2-(3,4,5-trimethoxyphenyl)acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.70087963
• LogD (pH = 7.4): 2.7896707
• Log P: 3.8950849
• 摩尔折射率: 144.7071 cm^3
• 极化性: 56.299408 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: -3.64
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 6