3-bromo-5-[(pyridin-3-ylmethyl)sulfamoyl]benzoic acid

• ChemBase编号: 546161
• 分子式: C13H11BrN2O4S
• 平均质量: 371.20644
• 单一同位素质量: 369.96228984
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)Br)NCc1cnccc1
• Canonical SMILES: Brc1cc(cc(c1)S(=O)(=O)NCc1cccnc1)C(=O)O
• InChI: InChI=1S/C13H11BrN2O4S/c14-11-4-10(13(17)18)5-12(6-11)21(19,20)16-8-9-2-1-3-15-7-9/h1-7,16H,8H2,(H,17,18)
• InChIKey: LOLKFHGACHQQDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromo-5-[(pyridin-3-ylmethyl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-bromo-5-[(pyridin-3-ylmethyl)sulfamoyl]benzoic acid
• 别名: 3-bromo-5-{[(pyridin-3-ylmethyl)amino]sulfonyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.5765808
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.05958028
• LogD (pH = 7.4): -1.4813342
• Log P: 0.7434188
• 摩尔折射率: 80.4473 cm^3
• 极化性: 31.448915 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: 2.52
• LOG S: -2.76
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 4