3-[4-(hydroxymethyl)phenyl]-5-[(pyridin-2-ylmethyl)sulfamoyl]benzoic acid

• ChemBase编号: 343224
• 分子式: C20H18N2O5S
• 平均质量: 398.43232
• 单一同位素质量: 398.09364269
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1ccc(cc1)CO)NCc1ncccc1
• Canonical SMILES: OCc1ccc(cc1)c1cc(cc(c1)S(=O)(=O)NCc1ccccn1)C(=O)O
• InChI: InChI=1S/C20H18N2O5S/c23-13-14-4-6-15(7-5-14)16-9-17(20(24)25)11-19(10-16)28(26,27)22-12-18-3-1-2-8-21-18/h1-11,22-23H,12-13H2,(H,24,25)
• InChIKey: NTDFYJVIBRRXDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(hydroxymethyl)phenyl]-5-[(pyridin-2-ylmethyl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-[4-(hydroxymethyl)phenyl]-5-[(pyridin-2-ylmethyl)sulfamoyl]benzoic acid
• 别名: 4'-(hydroxymethyl)-5-{[(pyridin-2-ylmethyl)amino]sulfonyl}biphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5361474
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.10657575
• LogD (pH = 7.4): -1.3805109
• Log P: 1.1110786
• 摩尔折射率: 104.2544 cm^3
• 极化性: 41.86216 Å^3
• 极化表面积: 116.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.09
• LOG S: -2.59
• 极化表面积: 116.59 Å^2
• 可自由旋转的化学键: 6