2-{6-[2-(tert-butylsulfamoyl)phenyl]pyridin-3-yl}acetic acid

• ChemBase编号: 865989
• 分子式: C17H20N2O4S
• 平均质量: 348.4167
• 单一同位素质量: 348.11437813
• SMILES: S(=O)(=O)(c1c(c2ncc(CC(=O)O)cc2)cccc1)NC(C)(C)C
• Canonical SMILES: OC(=O)Cc1ccc(nc1)c1ccccc1S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C17H20N2O4S/c1-17(2,3)19-24(22,23)15-7-5-4-6-13(15)14-9-8-12(11-18-14)10-16(20)21/h4-9,11,19H,10H2,1-3H3,(H,20,21)
• InChIKey: JAPXMGQMZVDFEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-[2-(tert-butylsulfamoyl)phenyl]pyridin-3-yl}acetic acid
• IUPAC传统名: {6-[2-(tert-butylsulfamoyl)phenyl]pyridin-3-yl}acetic acid
• 别名: (6-{2-[(tert-butylamino)sulfonyl]phenyl}pyridin-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.612547
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.19518062
• LogD (pH = 7.4): -1.1010685
• Log P: 1.7781367
• 摩尔折射率: 90.8331 cm^3
• 极化性: 37.214546 Å^3
• 极化表面积: 96.36 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: 5
• 质子供体: 2
• Log P: 1.9
• LOG S: -2.97
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 5