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

• ChemBase编号: 592950
• 分子式: C15H16N6O2S
• 平均质量: 344.39154
• 单一同位素质量: 344.10554478
• SMILES: n1c([nH]nc1CC)SCC(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C15H16N6O2S/c1-2-11-17-15(21-18-11)24-9-12(22)16-8-13-19-20-14(23-13)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,16,22)(H,17,18,21)
• InChIKey: KJJMNHJXZDRDTJ-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-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.246332
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6288719
• LogD (pH = 7.4): 1.5735368
• Log P: 1.6296387
• 摩尔折射率: 103.3209 cm^3
• 极化性: 34.68523 Å^3
• 极化表面积: 109.59 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: 2
• Log P: 0.51
• LOG S: -2.15
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 7