3-[6-(dimethylamino)pyridin-3-yl]-5-[(2-methoxyethyl)sulfamoyl]benzoic acid

• ChemBase编号: 354709
• 分子式: C17H21N3O5S
• 平均质量: 379.43074
• 单一同位素质量: 379.12019179
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cnc(N(C)C)cc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)c1ccc(nc1)N(C)C)C(=O)O
• InChI: InChI=1S/C17H21N3O5S/c1-20(2)16-5-4-12(11-18-16)13-8-14(17(21)22)10-15(9-13)26(23,24)19-6-7-25-3/h4-5,8-11,19H,6-7H2,1-3H3,(H,21,22)
• InChIKey: BVKSRDVGEWACJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-(dimethylamino)pyridin-3-yl]-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-[6-(dimethylamino)pyridin-3-yl]-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• 别名: 3-[6-(dimethylamino)pyridin-3-yl]-5-{[(2-methoxyethyl)amino]sulfonyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.652035
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.19570884
• LogD (pH = 7.4): -1.3768681
• Log P: -0.11503543
• 摩尔折射率: 99.1337 cm^3
• 极化性: 39.03807 Å^3
• 极化表面积: 108.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.39
• LOG S: -4.01
• 极化表面积: 108.83 Å^2
• 可自由旋转的化学键: 7