3-(6-methoxypyridin-3-yl)-5-[(pyridin-2-ylmethyl)sulfamoyl]benzoic acid

• ChemBase编号: 692428
• 分子式: C19H17N3O5S
• 平均质量: 399.42038
• 单一同位素质量: 399.08889166
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cnc(cc1)OC)NCc1ncccc1
• Canonical SMILES: COc1ccc(cn1)c1cc(cc(c1)S(=O)(=O)NCc1ccccn1)C(=O)O
• InChI: InChI=1S/C19H17N3O5S/c1-27-18-6-5-13(11-21-18)14-8-15(19(23)24)10-17(9-14)28(25,26)22-12-16-4-2-3-7-20-16/h2-11,22H,12H2,1H3,(H,23,24)
• InChIKey: FETAATIDWQZXFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5598612
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.086960666
• LogD (pH = 7.4): -1.3964211
• Log P: 1.0816447
• 摩尔折射率: 102.0583 cm^3
• 极化性: 41.047447 Å^3
• 极化表面积: 118.48 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: 7
• 质子供体: 2
• Log P: 2.48
• LOG S: -2.93
• 极化表面积: 118.48 Å^2
• 可自由旋转的化学键: 6