5-{[(8-fluoroquinolin-2-yl)formamido]methyl}thiophene-2-carboxylic acid

• ChemBase编号: 381945
• 分子式: C16H11FN2O3S
• 平均质量: 330.3335432
• 单一同位素质量: 330.04744144
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCc1sc(C(=O)O)cc1
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCc1ccc(s1)C(=O)O
• InChI: InChI=1S/C16H11FN2O3S/c17-11-3-1-2-9-4-6-12(19-14(9)11)15(20)18-8-10-5-7-13(23-10)16(21)22/h1-7H,8H2,(H,18,20)(H,21,22)
• InChIKey: ZYHXTIBEIPZJBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(8-fluoroquinolin-2-yl)formamido]methyl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{[(8-fluoroquinolin-2-yl)formamido]methyl}thiophene-2-carboxylic acid
• 别名: 5-({[(8-fluoro-2-quinolinyl)carbonyl]amino}methyl)-2-thiophenecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.33596
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0124669
• LogD (pH = 7.4): -0.2570871
• Log P: 3.161146
• 摩尔折射率: 82.3416 cm^3
• 极化性: 31.941803 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -3.9
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4