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

• ChemBase编号: 679662
• 分子式: C25H40N4O4
• 平均质量: 460.6095
• 单一同位素质量: 460.30495578
• SMILES: c1(c(nc2c(c(c(c(c2)OC)OC)OC)c1)N(C)C)CN(C(=O)C(CC)CC)CCN(C)C
• Canonical SMILES: CCC(C(=O)N(Cc1cc2c(nc1N(C)C)cc(c(c2OC)OC)OC)CCN(C)C)CC
• InChI: InChI=1S/C25H40N4O4/c1-10-17(11-2)25(30)29(13-12-27(3)4)16-18-14-19-20(26-24(18)28(5)6)15-21(31-7)23(33-9)22(19)32-8/h14-15,17H,10-13,16H2,1-9H3
• InChIKey: BKRHCWIIYURXSB-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-ethylbutanamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-2-ethylbutanamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[2-(dimethylamino)-5,6,7-trimethoxy-3-quinolinyl]methyl}-2-ethylbutanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.41209224
• LogD (pH = 7.4): 2.4783132
• Log P: 3.6799831
• 摩尔折射率: 133.3474 cm^3
• 极化性: 52.30187 Å^3
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.72
• LOG S: -2.05
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 5