4-[(2-hydroxyethyl)sulfamoyl]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]benzamide

• ChemBase编号: 624967
• 分子式: C13H16N4O5S
• 平均质量: 340.35494
• 单一同位素质量: 340.08414063
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCc2nnc(o2)C)cc1)NCCO
• Canonical SMILES: OCCNS(=O)(=O)c1ccc(cc1)C(=O)NCc1nnc(o1)C
• InChI: InChI=1S/C13H16N4O5S/c1-9-16-17-12(22-9)8-14-13(19)10-2-4-11(5-3-10)23(20,21)15-6-7-18/h2-5,15,18H,6-8H2,1H3,(H,14,19)
• InChIKey: XSJUZPKGSDYWIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-hydroxyethyl)sulfamoyl]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
• IUPAC传统名: 4-[(2-hydroxyethyl)sulfamoyl]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
• 别名: 4-{[(2-hydroxyethyl)amino]sulfonyl}-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.889331
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.9107047
• LogD (pH = 7.4): -1.9119338
• Log P: -1.910689
• 摩尔折射率: 82.6859 cm^3
• 极化性: 31.26031 Å^3
• 极化表面积: 134.42 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: 3
• Log P: -0.87
• LOG S: -2.25
• 极化表面积: 134.42 Å^2
• 可自由旋转的化学键: 6