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

• ChemBase编号: 414233
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: S(=O)(=O)(N(Cc1nc(on1)CC(C)C)C)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: CC(Cc1onc(n1)CN(S(=O)(=O)c1cccc(c1)C(=O)N(C)C)C)C
• InChI: InChI=1S/C17H24N4O4S/c1-12(2)9-16-18-15(19-25-16)11-21(5)26(23,24)14-8-6-7-13(10-14)17(22)20(3)4/h6-8,10,12H,9,11H2,1-5H3
• InChIKey: IJCPECNHGVQCDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.9654014
• 摩尔折射率: 99.8377 cm^3
• 极化性: 37.87547 Å^3
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9654013
• LogD (pH = 7.4): 1.9654014

Provided by Chembridge

• Log P: 1.4
• LOG S: -3.17
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0