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

• ChemBase编号: 461583
• 分子式: C19H16N2O5S
• 平均质量: 384.40574
• 单一同位素质量: 384.07799262
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cc(O)ccc1)NCc1ncccc1
• Canonical SMILES: Oc1cccc(c1)c1cc(cc(c1)S(=O)(=O)NCc1ccccn1)C(=O)O
• InChI: InChI=1S/C19H16N2O5S/c22-17-6-3-4-13(9-17)14-8-15(19(23)24)11-18(10-14)27(25,26)21-12-16-5-1-2-7-20-16/h1-11,21-22H,12H2,(H,23,24)
• InChIKey: CMMZDGPXJVBAKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5352762
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.56926227
• LogD (pH = 7.4): -0.9188126
• Log P: 1.5741202
• 摩尔折射率: 99.4194 cm^3
• 极化性: 40.015312 Å^3
• 极化表面积: 116.59 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: 6
• 质子供体: 3
• Log P: 2.53
• LOG S: -2.28
• 极化表面积: 116.59 Å^2
• 可自由旋转的化学键: 5