3-[(propan-2-yl)sulfamoyl]-5-(quinolin-8-yl)benzoic acid

• ChemBase编号: 592525
• 分子式: C19H18N2O4S
• 平均质量: 370.42222
• 单一同位素质量: 370.09872807
• SMILES: S(=O)(=O)(c1cc(c2c3ncccc3ccc2)cc(C(=O)O)c1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(cc(c1)c1cccc2c1nccc2)C(=O)O)C
• InChI: InChI=1S/C19H18N2O4S/c1-12(2)21-26(24,25)16-10-14(9-15(11-16)19(22)23)17-7-3-5-13-6-4-8-20-18(13)17/h3-12,21H,1-2H3,(H,22,23)
• InChIKey: HGSQUXISOGXCBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(propan-2-yl)sulfamoyl]-5-(quinolin-8-yl)benzoic acid
• IUPAC传统名: 3-(isopropylsulfamoyl)-5-(quinolin-8-yl)benzoic acid
• 别名: 3-[(isopropylamino)sulfonyl]-5-quinolin-8-ylbenzoic acid

理论计算性质

JChem

• Acid pKa: 3.4701188
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2092369
• LogD (pH = 7.4): -0.27576134
• Log P: 2.30182
• 摩尔折射率: 98.5937 cm^3
• 极化性: 41.012455 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: 2.97
• LOG S: -4.44
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 4