2-{6-[4-(diethylsulfamoyl)phenyl]pyridin-3-yl}acetic acid

• ChemBase编号: 497713
• 分子式: C17H20N2O4S
• 平均质量: 348.4167
• 单一同位素质量: 348.11437813
• SMILES: S(=O)(=O)(c1ccc(c2ncc(CC(=O)O)cc2)cc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(cc1)c1ccc(cn1)CC(=O)O)CC
• InChI: InChI=1S/C17H20N2O4S/c1-3-19(4-2)24(22,23)15-8-6-14(7-9-15)16-10-5-13(12-18-16)11-17(20)21/h5-10,12H,3-4,11H2,1-2H3,(H,20,21)
• InChIKey: IOKGNDNYYDDGGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-[4-(diethylsulfamoyl)phenyl]pyridin-3-yl}acetic acid
• IUPAC传统名: {6-[4-(diethylsulfamoyl)phenyl]pyridin-3-yl}acetic acid
• 别名: (6-{4-[(diethylamino)sulfonyl]phenyl}pyridin-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.5324461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.525844
• LogD (pH = 7.4): -1.0453954
• Log P: 1.5293429
• 摩尔折射率: 91.4214 cm^3
• 极化性: 37.20795 Å^3
• 极化表面积: 87.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.05
• 极化表面积: 87.57 Å^2
• 可自由旋转的化学键: 6