3-[4-(1-methoxyethyl)phenyl]-5-[(propan-2-yl)sulfamoyl]benzoic acid

• ChemBase编号: 665312
• 分子式: C19H23NO5S
• 平均质量: 377.45462
• 单一同位素质量: 377.12969384
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1ccc(cc1)C(OC)C)NC(C)C
• Canonical SMILES: COC(c1ccc(cc1)c1cc(cc(c1)S(=O)(=O)NC(C)C)C(=O)O)C
• InChI: InChI=1S/C19H23NO5S/c1-12(2)20-26(23,24)18-10-16(9-17(11-18)19(21)22)15-7-5-14(6-8-15)13(3)25-4/h5-13,20H,1-4H3,(H,21,22)
• InChIKey: KBDUKRLOOXYCSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-methoxyethyl)phenyl]-5-[(propan-2-yl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-(isopropylsulfamoyl)-5-[4-(1-methoxyethyl)phenyl]benzoic acid
• 别名: 5-[(isopropylamino)sulfonyl]-4'-(1-methoxyethyl)biphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6684616
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3442155
• LogD (pH = 7.4): -0.1451391
• Log P: 3.1734958
• 摩尔折射率: 100.6583 cm^3
• 极化性: 40.603127 Å^3
• 极化表面积: 92.7 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: 5
• 质子供体: 2
• Log P: 3.96
• LOG S: -5.33
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 6