3-(benzylsulfamoyl)-5-(pyrimidin-5-yl)benzoic acid

• ChemBase编号: 358665
• 分子式: C18H15N3O4S
• 平均质量: 369.3944
• 单一同位素质量: 369.07832698
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cncnc1)NCc1ccccc1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)NCc1ccccc1)c1cncnc1
• InChI: InChI=1S/C18H15N3O4S/c22-18(23)15-6-14(16-10-19-12-20-11-16)7-17(8-15)26(24,25)21-9-13-4-2-1-3-5-13/h1-8,10-12,21H,9H2,(H,22,23)
• InChIKey: RRIDZCIYCUFKOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzylsulfamoyl)-5-(pyrimidin-5-yl)benzoic acid
• IUPAC传统名: 3-(benzylsulfamoyl)-5-(pyrimidin-5-yl)benzoic acid
• 别名: 3-[(benzylamino)sulfonyl]-5-pyrimidin-5-ylbenzoic acid

理论计算性质

JChem

• Acid pKa: 3.6549194
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.06473184
• LogD (pH = 7.4): -1.4157903
• Log P: 1.9087237
• 摩尔折射率: 96.7819 cm^3
• 极化性: 38.52592 Å^3
• 极化表面积: 109.25 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: 6
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.96
• 极化表面积: 109.25 Å^2
• 可自由旋转的化学键: 5