N-{[2-(azepan-1-yl)-7-fluoroquinolin-3-yl]methyl}-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 756197
• 分子式: C23H27FN4O2S
• 平均质量: 442.5494832
• 单一同位素质量: 442.18387534
• SMILES: c1(c(CN(C(=O)c2scnc2)CCOC)cc2c(n1)cc(cc2)F)N1CCCCCC1
• Canonical SMILES: COCCN(C(=O)c1cncs1)Cc1cc2ccc(cc2nc1N1CCCCCC1)F
• InChI: InChI=1S/C23H27FN4O2S/c1-30-11-10-28(23(29)21-14-25-16-31-21)15-18-12-17-6-7-19(24)13-20(17)26-22(18)27-8-4-2-3-5-9-27/h6-7,12-14,16H,2-5,8-11,15H2,1H3
• InChIKey: CCXNFJCUQFSMIK-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)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[2-(azepan-1-yl)-7-fluoroquinolin-3-yl]methyl}-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide
• 别名: N-{[2-(1-azepanyl)-7-fluoro-3-quinolinyl]methyl}-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 4.63
• LOG S: -4.49
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 121.2012 cm^3
• 极化性: 46.3389 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9325945
• LogD (pH = 7.4): 4.0362597
• Log P: 4.0377607