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

• ChemBase编号: 572173
• 分子式: C15H24N6O2S
• 平均质量: 352.45506
• 单一同位素质量: 352.16814504
• SMILES: n1c([nH]nc1CC)SCC(=O)N(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(C(=O)CSc1[nH]nc(n1)CC)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C15H24N6O2S/c1-5-11-17-15(19-18-11)24-9-14(22)21(6-2)8-12-16-13(23-20-12)7-10(3)4/h10H,5-9H2,1-4H3,(H,17,18,19)
• InChIKey: HSLZMKCZXDCEJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.246328
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9589624
• LogD (pH = 7.4): 2.9036272
• Log P: 2.9597294
• 摩尔折射率: 95.956 cm^3
• 极化性: 35.41099 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.45
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 9