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

• ChemBase编号: 536669
• 分子式: C24H28FN3O2S
• 平均质量: 441.5614232
• 单一同位素质量: 441.18862637
• SMILES: c1(c(CN(C(=O)c2sccc2)CCOC)cc2c(n1)cc(cc2)F)N1CCCCCC1
• Canonical SMILES: COCCN(C(=O)c1cccs1)Cc1cc2ccc(cc2nc1N1CCCCCC1)F
• InChI: InChI=1S/C24H28FN3O2S/c1-30-13-12-28(24(29)22-7-6-14-31-22)17-19-15-18-8-9-20(25)16-21(18)26-23(19)27-10-4-2-3-5-11-27/h6-9,14-16H,2-5,10-13,17H2,1H3
• InChIKey: BYAVHYDYNBHCOO-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)thiophene-2-carboxamide
• IUPAC传统名: N-{[2-(azepan-1-yl)-7-fluoroquinolin-3-yl]methyl}-N-(2-methoxyethyl)thiophene-2-carboxamide
• 别名: N-{[2-(1-azepanyl)-7-fluoro-3-quinolinyl]methyl}-N-(2-methoxyethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.054248
• LogD (pH = 7.4): 5.157909
• Log P: 5.15941
• 摩尔折射率: 123.0986 cm^3
• 极化性: 47.198597 Å^3
• 极化表面积: 45.67 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: 5.68
• LOG S: -5.43
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6