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

• ChemBase编号: 559515
• 分子式: C21H32N4O4
• 平均质量: 404.50318
• 单一同位素质量: 404.24235552
• SMILES: c1(c(nc2c(c(c(c(c2)OC)OC)OC)c1)N(C)C)CN(C(=O)C)CCN(C)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN(C(=O)C)CCN(C)C)c(n2)N(C)C
• InChI: InChI=1S/C21H32N4O4/c1-14(26)25(10-9-23(2)3)13-15-11-16-17(22-21(15)24(4)5)12-18(27-6)20(29-8)19(16)28-7/h11-12H,9-10,13H2,1-8H3
• InChIKey: FPORDGDUQVQPIM-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]acetamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]acetamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[2-(dimethylamino)-5,6,7-trimethoxy-3-quinolinyl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.5447643
• LogD (pH = 7.4): 0.34564012
• Log P: 1.5473237
• 摩尔折射率: 114.944 cm^3
• 极化性: 44.933296 Å^3
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.82
• LOG S: -1.18
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 4