3-[(2-methoxyethyl)sulfamoyl]-5-(pyridin-3-yl)benzoic acid

• ChemBase编号: 590301
• 分子式: C15H16N2O5S
• 平均质量: 336.36294
• 单一同位素质量: 336.07799262
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cnccc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)c1cccnc1)C(=O)O
• InChI: InChI=1S/C15H16N2O5S/c1-22-6-5-17-23(20,21)14-8-12(7-13(9-14)15(18)19)11-3-2-4-16-10-11/h2-4,7-10,17H,5-6H2,1H3,(H,18,19)
• InChIKey: DPCNZGNNNYDJDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methoxyethyl)sulfamoyl]-5-(pyridin-3-yl)benzoic acid
• IUPAC传统名: 3-[(2-methoxyethyl)sulfamoyl]-5-(pyridin-3-yl)benzoic acid
• 别名: 3-{[(2-methoxyethyl)amino]sulfonyl}-5-pyridin-3-ylbenzoic acid

理论计算性质

JChem

• Acid pKa: 3.6130092
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8324013
• LogD (pH = 7.4): -2.379019
• Log P: -0.1012377
• 摩尔折射率: 84.3916 cm^3
• 极化性: 34.21978 Å^3
• 极化表面积: 105.59 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: 6
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.11
• 极化表面积: 105.59 Å^2
• 可自由旋转的化学键: 6