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

• ChemBase编号: 510424
• 分子式: C18H20N2O6S
• 平均质量: 392.4262
• 单一同位素质量: 392.10420737
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cnc(cc1)OC)NCC1OCCC1
• Canonical SMILES: COc1ccc(cn1)c1cc(cc(c1)S(=O)(=O)NCC1CCCO1)C(=O)O
• InChI: InChI=1S/C18H20N2O6S/c1-25-17-5-4-12(10-19-17)13-7-14(18(21)22)9-16(8-13)27(23,24)20-11-15-3-2-6-26-15/h4-5,7-10,15,20H,2-3,6,11H2,1H3,(H,21,22)
• InChIKey: DNDRIORBDUCIEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6888003
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.09018329
• LogD (pH = 7.4): -1.5755788
• Log P: 1.5545057
• 摩尔折射率: 98.3795 cm^3
• 极化性: 39.711544 Å^3
• 极化表面积: 114.82 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: 2.2
• LOG S: -3.94
• 极化表面积: 114.82 Å^2
• 可自由旋转的化学键: 6