4-[(furan-3-ylmethyl)sulfamoyl]-N-(3-hydroxyphenyl)benzamide

• ChemBase编号: 759826
• 分子式: C18H16N2O5S
• 平均质量: 372.39504
• 单一同位素质量: 372.07799262
• SMILES: S(=O)(=O)(NCc1cocc1)c1ccc(C(=O)Nc2cc(O)ccc2)cc1
• Canonical SMILES: Oc1cccc(c1)NC(=O)c1ccc(cc1)S(=O)(=O)NCc1ccoc1
• InChI: InChI=1S/C18H16N2O5S/c21-16-3-1-2-15(10-16)20-18(22)14-4-6-17(7-5-14)26(23,24)19-11-13-8-9-25-12-13/h1-10,12,19,21H,11H2,(H,20,22)
• InChIKey: MAYGHGGIYMIHDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(furan-3-ylmethyl)sulfamoyl]-N-(3-hydroxyphenyl)benzamide
• IUPAC传统名: 4-[(furan-3-ylmethyl)sulfamoyl]-N-(3-hydroxyphenyl)benzamide
• 别名: 4-{[(3-furylmethyl)amino]sulfonyl}-N-(3-hydroxyphenyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.121866
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4558902
• LogD (pH = 7.4): 2.448047
• Log P: 2.4559908
• 摩尔折射率: 97.753 cm^3
• 极化性: 37.160595 Å^3
• 极化表面积: 108.64 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: 5
• 质子供体: 3
• Log P: 2.41
• LOG S: -3.97
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 5