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

• ChemBase编号: 500121
• 分子式: C15H16N6O4S
• 平均质量: 376.39034
• 单一同位素质量: 376.09537402
• SMILES: S(=O)(=O)(NCc1ncc[nH]1)c1cc(C(=O)NCc2nc(on2)C)ccc1
• Canonical SMILES: Cc1onc(n1)CNC(=O)c1cccc(c1)S(=O)(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C15H16N6O4S/c1-10-20-14(21-25-10)8-18-15(22)11-3-2-4-12(7-11)26(23,24)19-9-13-16-5-6-17-13/h2-7,19H,8-9H2,1H3,(H,16,17)(H,18,22)
• InChIKey: MDVGZJLNQWZXRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.859175
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.7976058
• LogD (pH = 7.4): -0.17239653
• Log P: -0.14661178
• 摩尔折射率: 93.1622 cm^3
• 极化性: 35.169872 Å^3
• 极化表面积: 142.87 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: -0.74
• LOG S: -2.62
• 极化表面积: 142.87 Å^2
• 可自由旋转的化学键: 6