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

• ChemBase编号: 415881
• 分子式: C17H14N2O5S
• 平均质量: 358.36846
• 单一同位素质量: 358.06234256
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c2cocc2)c1)NCc1ncccc1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)NCc1ccccn1)c1ccoc1
• InChI: InChI=1S/C17H14N2O5S/c20-17(21)14-7-13(12-4-6-24-11-12)8-16(9-14)25(22,23)19-10-15-3-1-2-5-18-15/h1-9,11,19H,10H2,(H,20,21)
• InChIKey: XOGHOWIMUFOOIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5283535
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.00456261
• LogD (pH = 7.4): -1.4769051
• Log P: 1.0120311
• 摩尔折射率: 89.9519 cm^3
• 极化性: 36.300514 Å^3
• 极化表面积: 109.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.44
• LOG S: -2.6
• 极化表面积: 109.5 Å^2
• 可自由旋转的化学键: 5