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

• ChemBase编号: 391566
• 分子式: C19H16N2O4S
• 平均质量: 368.40634
• 单一同位素质量: 368.083078
• SMILES: S(=O)(=O)(c1cc(c2c3c(nccc3)ccc2)cc(C(=O)O)c1)NC1CC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)NC1CC1)c1cccc2c1cccn2
• InChI: InChI=1S/C19H16N2O4S/c22-19(23)13-9-12(10-15(11-13)26(24,25)21-14-6-7-14)16-3-1-5-18-17(16)4-2-8-20-18/h1-5,8-11,14,21H,6-7H2,(H,22,23)
• InChIKey: DZOQEQWTDWIETG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5807033
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.921525
• LogD (pH = 7.4): -0.5685013
• Log P: 1.8130169
• 摩尔折射率: 96.6375 cm^3
• 极化性: 40.27775 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: 3.22
• LOG S: -4.64
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 4