3-(cyclopropylsulfamoyl)-5-[4-(dimethylcarbamoyl)phenyl]benzoic acid

• ChemBase编号: 766770
• 分子式: C19H20N2O5S
• 平均质量: 388.4375
• 单一同位素质量: 388.10929275
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1ccc(C(=O)N(C)C)cc1)NC1CC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)NC1CC1)c1ccc(cc1)C(=O)N(C)C
• InChI: InChI=1S/C19H20N2O5S/c1-21(2)18(22)13-5-3-12(4-6-13)14-9-15(19(23)24)11-17(10-14)27(25,26)20-16-7-8-16/h3-6,9-11,16,20H,7-8H2,1-2H3,(H,23,24)
• InChIKey: NQPIMAQIDBHRFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylsulfamoyl)-5-[4-(dimethylcarbamoyl)phenyl]benzoic acid
• IUPAC传统名: 3-(cyclopropylsulfamoyl)-5-[4-(dimethylcarbamoyl)phenyl]benzoic acid
• 别名: 5-[(cyclopropylamino)sulfonyl]-4'-[(dimethylamino)carbonyl]biphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6676202
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.041216906
• LogD (pH = 7.4): -1.4476539
• Log P: 1.8713179
• 摩尔折射率: 101.588 cm^3
• 极化性: 40.199635 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: 1.46
• LOG S: -3.28
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 5