4-{[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl}-N-phenylbenzamide

• ChemBase编号: 836180
• 分子式: C17H16N4O4S
• 平均质量: 372.39834
• 单一同位素质量: 372.08922601
• SMILES: S(=O)(=O)(NCc1nc(on1)C)c1ccc(C(=O)Nc2ccccc2)cc1
• Canonical SMILES: Cc1onc(n1)CNS(=O)(=O)c1ccc(cc1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C17H16N4O4S/c1-12-19-16(21-25-12)11-18-26(23,24)15-9-7-13(8-10-15)17(22)20-14-5-3-2-4-6-14/h2-10,18H,11H2,1H3,(H,20,22)
• InChIKey: YCGHJSQGMJYCDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.770812
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.163549
• LogD (pH = 7.4): 2.1618843
• Log P: 2.1635704
• 摩尔折射率: 97.8262 cm^3
• 极化性: 36.58979 Å^3
• 极化表面积: 114.19 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: 1.52
• LOG S: -3.21
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 5