N-{[2-(azepan-1-yl)-7-fluoroquinolin-3-yl]methyl}-N-(2-methoxyethyl)furan-2-carboxamide

• ChemBase编号: 466874
• 分子式: C24H28FN3O3
• 平均质量: 425.4958232
• 单一同位素质量: 425.21146999
• SMILES: c1(c(CN(C(=O)c2occc2)CCOC)cc2c(n1)cc(cc2)F)N1CCCCCC1
• Canonical SMILES: COCCN(C(=O)c1ccco1)Cc1cc2ccc(cc2nc1N1CCCCCC1)F
• InChI: InChI=1S/C24H28FN3O3/c1-30-14-12-28(24(29)22-7-6-13-31-22)17-19-15-18-8-9-20(25)16-21(18)26-23(19)27-10-4-2-3-5-11-27/h6-9,13,15-16H,2-5,10-12,14,17H2,1H3
• InChIKey: FCPDYZVPXPUQLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(azepan-1-yl)-7-fluoroquinolin-3-yl]methyl}-N-(2-methoxyethyl)furan-2-carboxamide
• IUPAC传统名: N-{[2-(azepan-1-yl)-7-fluoroquinolin-3-yl]methyl}-N-(2-methoxyethyl)furan-2-carboxamide
• 别名: N-{[2-(1-azepanyl)-7-fluoro-3-quinolinyl]methyl}-N-(2-methoxyethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2016144
• LogD (pH = 7.4): 4.305274
• Log P: 4.306775
• 摩尔折射率: 118.5996 cm^3
• 极化性: 45.404915 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.08
• LOG S: -5.29
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6