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

• ChemBase编号: 493446
• 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(c1)c1cnccc1)NCc1occc1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)NCc1ccco1)c1cccnc1
• InChI: InChI=1S/C17H14N2O5S/c20-17(21)14-7-13(12-3-1-5-18-10-12)8-16(9-14)25(22,23)19-11-15-4-2-6-24-15/h1-10,19H,11H2,(H,20,21)
• InChIKey: CXFRFOYWTXDLCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.612893
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -7.8004826E-4
• LogD (pH = 7.4): -1.5473874
• Log P: 0.7304103
• 摩尔折射率: 90.3516 cm^3
• 极化性: 36.29792 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: 2.64
• LOG S: -4.07
• 极化表面积: 109.5 Å^2
• 可自由旋转的化学键: 5