N-{[2-(azepan-1-yl)-7-fluoroquinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 746508
• 分子式: C24H29FN4O2S
• 平均质量: 456.5760632
• 单一同位素质量: 456.19952541
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)F)N1CCCCCC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1csc(n1)C)Cc1cc2ccc(cc2nc1N1CCCCCC1)F
• InChI: InChI=1S/C24H29FN4O2S/c1-17-26-22(16-32-17)24(30)29(11-12-31-2)15-19-13-18-7-8-20(25)14-21(18)27-23(19)28-9-5-3-4-6-10-28/h7-8,13-14,16H,3-6,9-12,15H2,1-2H3
• InChIKey: GWIKGIDGEJOVIZ-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)-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[2-(azepan-1-yl)-7-fluoroquinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-{[2-(1-azepanyl)-7-fluoro-3-quinolinyl]methyl}-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.309072
• LogD (pH = 7.4): 4.412735
• Log P: 4.4142365
• 摩尔折射率: 125.4858 cm^3
• 极化性: 48.09115 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.13
• LOG S: -5.28
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6