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

• ChemBase编号: 586306
• 分子式: C16H21N5O5S
• 平均质量: 395.43344
• 单一同位素质量: 395.1263398
• SMILES: S(=O)(=O)(NC(C(=O)NC)CC)c1cc(C(=O)NCc2nc(on2)C)ccc1
• Canonical SMILES: CCC(C(=O)NC)NS(=O)(=O)c1cccc(c1)C(=O)NCc1noc(n1)C
• InChI: InChI=1S/C16H21N5O5S/c1-4-13(16(23)17-3)21-27(24,25)12-7-5-6-11(8-12)15(22)18-9-14-19-10(2)26-20-14/h5-8,13,21H,4,9H2,1-3H3,(H,17,23)(H,18,22)
• InChIKey: XQKHOGVTSIDGDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.844722
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.1026281
• LogD (pH = 7.4): 0.10122346
• Log P: 0.10264612
• 摩尔折射率: 98.0892 cm^3
• 极化性: 37.347473 Å^3
• 极化表面积: 143.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.54
• LOG S: -2.93
• 极化表面积: 143.29 Å^2
• 可自由旋转的化学键: 7