N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]furan-2-carboxamide

• ChemBase编号: 639320
• 分子式: C26H26FN3O2
• 平均质量: 431.5019432
• 单一同位素质量: 431.20090531
• SMILES: c1(c(nc2c(c1)ccc(c2)C)N(C)C)CN(C(=O)c1occc1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN(C(=O)c1ccco1)Cc1cc2ccc(cc2nc1N(C)C)C
• InChI: InChI=1S/C26H26FN3O2/c1-18-6-9-20-16-21(25(29(2)3)28-23(20)15-18)17-30(26(31)24-5-4-14-32-24)13-12-19-7-10-22(27)11-8-19/h4-11,14-16H,12-13,17H2,1-3H3
• InChIKey: FWSZCPUIJDACNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]furan-2-carboxamide
• 别名: N-{[2-(dimethylamino)-7-methyl-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0165086
• LogD (pH = 7.4): 5.570252
• Log P: 5.5853715
• 摩尔折射率: 125.2219 cm^3
• 极化性: 47.58167 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.71
• LOG S: -6.51
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6