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

• ChemBase编号: 339613
• 分子式: C24H32N4O5
• 平均质量: 456.53468
• 单一同位素质量: 456.23727014
• SMILES: c1(c(nc2c(c(c(c(c2)OC)OC)OC)c1)N(C)C)CN(C(=O)c1occc1)CCN(C)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN(C(=O)c1ccco1)CCN(C)C)c(n2)N(C)C
• InChI: InChI=1S/C24H32N4O5/c1-26(2)10-11-28(24(29)19-9-8-12-33-19)15-16-13-17-18(25-23(16)27(3)4)14-20(30-5)22(32-7)21(17)31-6/h8-9,12-14H,10-11,15H2,1-7H3
• InChIKey: AIPCOORHNHVCLP-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]furan-2-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[2-(dimethylamino)-5,6,7-trimethoxy-3-quinolinyl]methyl}-2-furamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.6298522
• LogD (pH = 7.4): 1.260585
• Log P: 2.4617448
• 摩尔折射率: 128.0054 cm^3
• 极化性: 49.34583 Å^3
• 极化表面积: 80.51 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: 7
• 质子供体: 0
• Log P: 3.62
• LOG S: -2.59
• 极化表面积: 80.51 Å^2
• 可自由旋转的化学键: 5