3-(2-fluorophenyl)-5-[(pyridin-2-ylmethyl)sulfamoyl]benzoic acid

• ChemBase编号: 698464
• 分子式: C19H15FN2O4S
• 平均质量: 386.3968032
• 单一同位素质量: 386.07365619
• SMILES: S(=O)(=O)(c1cc(cc(C(=O)O)c1)c1c(F)cccc1)NCc1ncccc1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)NCc1ccccn1)c1ccccc1F
• InChI: InChI=1S/C19H15FN2O4S/c20-18-7-2-1-6-17(18)13-9-14(19(23)24)11-16(10-13)27(25,26)22-12-15-5-3-4-8-21-15/h1-11,22H,12H2,(H,23,24)
• InChIKey: ILNMMGMKNZVHFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-5-[(pyridin-2-ylmethyl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-(2-fluorophenyl)-5-[(pyridin-2-ylmethyl)sulfamoyl]benzoic acid
• 别名: 2'-fluoro-5-{[(pyridin-2-ylmethyl)amino]sulfonyl}biphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.525508
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0035297
• LogD (pH = 7.4): -0.4758819
• Log P: 2.0120625
• 摩尔折射率: 97.6549 cm^3
• 极化性: 39.086514 Å^3
• 极化表面积: 96.36 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: 5
• 质子供体: 2
• Log P: 3.78
• LOG S: -3.94
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 5