2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 584089
• 分子式: C14H22N6O2S
• 平均质量: 338.42848
• 单一同位素质量: 338.15249497
• SMILES: n1c([nH]nc1CC)SCC(=O)N(Cc1nc(no1)CC(C)C)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N(Cc1onc(n1)CC(C)C)C
• InChI: InChI=1S/C14H22N6O2S/c1-5-10-16-14(18-17-10)23-8-13(21)20(4)7-12-15-11(19-22-12)6-9(2)3/h9H,5-8H2,1-4H3,(H,16,17,18)
• InChIKey: LOPYYQAOIKZNLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 8.246329
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6091785
• LogD (pH = 7.4): 2.5538433
• Log P: 2.6099453
• 摩尔折射率: 91.2074 cm^3
• 极化性: 33.581657 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.9
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 8