N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-4-fluoro-N-(furan-2-ylmethyl)benzamide

• ChemBase编号: 349591
• 分子式: C24H21F2N3O2
• 平均质量: 421.4392464
• 单一同位素质量: 421.16018337
• SMILES: c1(c(nc2c(c1)ccc(c2)F)N(C)C)CN(C(=O)c1ccc(cc1)F)Cc1occc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)N(Cc1cc2ccc(cc2nc1N(C)C)F)Cc1ccco1
• InChI: InChI=1S/C24H21F2N3O2/c1-28(2)23-18(12-17-7-10-20(26)13-22(17)27-23)14-29(15-21-4-3-11-31-21)24(30)16-5-8-19(25)9-6-16/h3-13H,14-15H2,1-2H3
• InChIKey: DLCXAUSKMXUUSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-4-fluoro-N-(furan-2-ylmethyl)benzamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-4-fluoro-N-(furan-2-ylmethyl)benzamide
• 别名: N-{[2-(dimethylamino)-7-fluoro-3-quinolinyl]methyl}-4-fluoro-N-(2-furylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8053703
• LogD (pH = 7.4): 4.9242363
• Log P: 4.925991
• 摩尔折射率: 115.6421 cm^3
• 极化性: 43.633904 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.53
• LOG S: -7.04
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5