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

• ChemBase编号: 711771
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: S(=O)(=O)(NCc1nnc(o1)CC)c1cc(C(=O)N(CC(C)C)C)ccc1
• Canonical SMILES: CCc1nnc(o1)CNS(=O)(=O)c1cccc(c1)C(=O)N(CC(C)C)C
• InChI: InChI=1S/C17H24N4O4S/c1-5-15-19-20-16(25-15)10-18-26(23,24)14-8-6-7-13(9-14)17(22)21(4)11-12(2)3/h6-9,12,18H,5,10-11H2,1-4H3
• InChIKey: VCNXZRLKGNDQKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.855505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.94791096
• LogD (pH = 7.4): 0.94658273
• Log P: 0.94792813
• 摩尔折射率: 99.6614 cm^3
• 极化性: 37.875595 Å^3
• 极化表面积: 105.4 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: 1.22
• LOG S: -3.02
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 7