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

• ChemBase编号: 668628
• 分子式: C22H34N4O4
• 平均质量: 418.52976
• 单一同位素质量: 418.25800559
• SMILES: c1(c(nc2c(c(c(c(c2)OC)OC)OC)c1)N(C)C)CN(C(=O)CC)CCN(C)C
• Canonical SMILES: CCC(=O)N(Cc1cc2c(nc1N(C)C)cc(c(c2OC)OC)OC)CCN(C)C
• InChI: InChI=1S/C22H34N4O4/c1-9-19(27)26(11-10-24(2)3)14-15-12-16-17(23-22(15)25(4)5)13-18(28-6)21(30-8)20(16)29-7/h12-13H,9-11,14H2,1-8H3
• InChIKey: SRNYGBADXCMVOH-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]propanamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]propanamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[2-(dimethylamino)-5,6,7-trimethoxy-3-quinolinyl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.8442222
• LogD (pH = 7.4): 1.0461828
• Log P: 2.2478595
• 摩尔折射率: 119.5709 cm^3
• 极化性: 46.774918 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: 3.35
• LOG S: -1.06
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 4