3-[4-(dimethylcarbamoyl)phenyl]-5-[(propan-2-yl)sulfamoyl]benzoic acid

• ChemBase编号: 507363
• 分子式: C19H22N2O5S
• 平均质量: 390.45338
• 单一同位素质量: 390.12494281
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1ccc(C(=O)N(C)C)cc1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(cc(c1)C(=O)O)c1ccc(cc1)C(=O)N(C)C)C
• InChI: InChI=1S/C19H22N2O5S/c1-12(2)20-27(25,26)17-10-15(9-16(11-17)19(23)24)13-5-7-14(8-6-13)18(22)21(3)4/h5-12,20H,1-4H3,(H,23,24)
• InChIKey: OXLABZWIEDHKDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(dimethylcarbamoyl)phenyl]-5-[(propan-2-yl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-[4-(dimethylcarbamoyl)phenyl]-5-(isopropylsulfamoyl)benzoic acid
• 别名: 4'-[(dimethylamino)carbonyl]-5-[(isopropylamino)sulfonyl]biphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6676304
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.34904528
• LogD (pH = 7.4): -1.1398286
• Log P: 2.1791363
• 摩尔折射率: 103.5442 cm^3
• 极化性: 40.921288 Å^3
• 极化表面积: 103.78 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: 1.98
• LOG S: -3.74
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 5