8-fluoro-N-(2-hydroxyethyl)-4-oxo-N-(thiophen-2-ylmethyl)-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 760869
• 分子式: C17H15FN2O3S
• 平均质量: 346.3760032
• 单一同位素质量: 346.07874157
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)N(Cc1sccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1c[nH]c2c(c1=O)cccc2F)Cc1cccs1
• InChI: InChI=1S/C17H15FN2O3S/c18-14-5-1-4-12-15(14)19-9-13(16(12)22)17(23)20(6-7-21)10-11-3-2-8-24-11/h1-5,8-9,21H,6-7,10H2,(H,19,22)
• InChIKey: PPWLGGDOXKAILB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-(2-hydroxyethyl)-4-oxo-N-(thiophen-2-ylmethyl)-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 8-fluoro-N-(2-hydroxyethyl)-4-oxo-N-(thiophen-2-ylmethyl)-1H-quinoline-3-carboxamide
• 别名: 8-fluoro-N-(2-hydroxyethyl)-4-oxo-N-(2-thienylmethyl)-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.0375986
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2557323
• LogD (pH = 7.4): 1.7957261
• Log P: 2.2675369
• 摩尔折射率: 90.7198 cm^3
• 极化性: 33.26591 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.94
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5