3-(cyclopropylsulfamoyl)-5-(quinolin-8-yl)benzoic acid

• ChemBase编号: 775570
• 分子式: C19H16N2O4S
• 平均质量: 368.40634
• 单一同位素质量: 368.083078
• SMILES: S(=O)(=O)(c1cc(c2c3ncccc3ccc2)cc(C(=O)O)c1)NC1CC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)NC1CC1)c1cccc2c1nccc2
• InChI: InChI=1S/C19H16N2O4S/c22-19(23)14-9-13(10-16(11-14)26(24,25)21-15-6-7-15)17-5-1-3-12-4-2-8-20-18(12)17/h1-5,8-11,15,21H,6-7H2,(H,22,23)
• InChIKey: ZURVJVLWWNSTGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylsulfamoyl)-5-(quinolin-8-yl)benzoic acid
• IUPAC传统名: 3-(cyclopropylsulfamoyl)-5-(quinolin-8-yl)benzoic acid
• 别名: 3-[(cyclopropylamino)sulfonyl]-5-quinolin-8-ylbenzoic acid

理论计算性质

JChem

• Acid pKa: 3.4701118
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9014089
• LogD (pH = 7.4): -0.58358675
• Log P: 1.9939951
• 摩尔折射率: 96.6375 cm^3
• 极化性: 40.280865 Å^3
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.99
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 4