3-(cyclopentylsulfamoyl)-5-[3-(hydroxymethyl)phenyl]benzoic acid

• ChemBase编号: 413270
• 分子式: C19H21NO5S
• 平均质量: 375.43874
• 单一同位素质量: 375.11404378
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cc(CO)ccc1)NC1CCCC1
• Canonical SMILES: OCc1cccc(c1)c1cc(cc(c1)S(=O)(=O)NC1CCCC1)C(=O)O
• InChI: InChI=1S/C19H21NO5S/c21-12-13-4-3-5-14(8-13)15-9-16(19(22)23)11-18(10-15)26(24,25)20-17-6-1-2-7-17/h3-5,8-11,17,20-21H,1-2,6-7,12H2,(H,22,23)
• InChIKey: MXSTVNVHRWRCIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopentylsulfamoyl)-5-[3-(hydroxymethyl)phenyl]benzoic acid
• IUPAC传统名: 3-(cyclopentylsulfamoyl)-5-[3-(hydroxymethyl)phenyl]benzoic acid
• 别名: 5-[(cyclopentylamino)sulfonyl]-3'-(hydroxymethyl)biphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6682818
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8656592
• LogD (pH = 7.4): -0.62359494
• Log P: 2.695113
• 摩尔折射率: 98.7341 cm^3
• 极化性: 39.80696 Å^3
• 极化表面积: 103.7 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: 3
• Log P: 3.3
• LOG S: -4.75
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 5