N-ethyl-2-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-5-sulfamoylbenzamide

• ChemBase编号: 788898
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2nc(on2)CC(C)C)CC)c(cc1)C)N
• Canonical SMILES: CCN(C(=O)c1cc(ccc1C)S(=O)(=O)N)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C17H24N4O4S/c1-5-21(10-15-19-16(25-20-15)8-11(2)3)17(22)14-9-13(26(18,23)24)7-6-12(14)4/h6-7,9,11H,5,8,10H2,1-4H3,(H2,18,23,24)
• InChIKey: VNNQCAGTZLLQSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-5-sulfamoylbenzamide
• IUPAC传统名: N-ethyl-2-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 10.188239
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3438103
• LogD (pH = 7.4): 2.3431728
• Log P: 2.3438187
• 摩尔折射率: 99.8341 cm^3
• 极化性: 37.803394 Å^3
• 极化表面积: 119.39 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: 6
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.35
• 极化表面积: 119.39 Å^2
• 可自由旋转的化学键: 7