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

• ChemBase编号: 416524
• 分子式: C16H14FN3O3S
• 平均质量: 347.3640632
• 单一同位素质量: 347.07399054
• SMILES: c1([nH]c2c(c(=O)c1)cccc2F)C(=O)N(Cc1nccs1)CCO
• Canonical SMILES: OCCN(C(=O)c1cc(=O)c2c([nH]1)c(F)ccc2)Cc1nccs1
• InChI: InChI=1S/C16H14FN3O3S/c17-11-3-1-2-10-13(22)8-12(19-15(10)11)16(23)20(5-6-21)9-14-18-4-7-24-14/h1-4,7-8,21H,5-6,9H2,(H,19,22)
• InChIKey: XSCDDKNHAUYMJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.271062
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1198643
• LogD (pH = 7.4): 0.7849011
• Log P: 1.1269982
• 摩尔折射率: 89.5963 cm^3
• 极化性: 32.44358 Å^3
• 极化表面积: 82.53 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: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.82
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5