3-[2-(hydroxymethyl)-4-methyl-1H-1,3-benzodiazol-1-yl]-5-[(propan-2-yl)sulfamoyl]benzoic acid

• ChemBase编号: 360594
• 分子式: C19H21N3O5S
• 平均质量: 403.45214
• 单一同位素质量: 403.12019179
• SMILES: S(=O)(=O)(c1cc(n2c(nc3c2cccc3C)CO)cc(C(=O)O)c1)NC(C)C
• Canonical SMILES: OCc1nc2c(n1c1cc(cc(c1)S(=O)(=O)NC(C)C)C(=O)O)cccc2C
• InChI: InChI=1S/C19H21N3O5S/c1-11(2)21-28(26,27)15-8-13(19(24)25)7-14(9-15)22-16-6-4-5-12(3)18(16)20-17(22)10-23/h4-9,11,21,23H,10H2,1-3H3,(H,24,25)
• InChIKey: KXUKDDRMDCLISH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(hydroxymethyl)-4-methyl-1H-1,3-benzodiazol-1-yl]-5-[(propan-2-yl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-[2-(hydroxymethyl)-4-methyl-1,3-benzodiazol-1-yl]-5-(isopropylsulfamoyl)benzoic acid
• 别名: 3-[2-(hydroxymethyl)-4-methyl-1H-benzimidazol-1-yl]-5-[(isopropylamino)sulfonyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.5890756
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.38734952
• LogD (pH = 7.4): -1.08036
• Log P: 1.1391501
• 摩尔折射率: 114.6244 cm^3
• 极化性: 42.271378 Å^3
• 极化表面积: 121.52 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: 3
• Log P: 3.26
• LOG S: -4.92
• 极化表面积: 121.52 Å^2
• 可自由旋转的化学键: 5