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

• ChemBase编号: 454955
• 分子式: C16H24N4O2S2
• 平均质量: 368.51736
• 单一同位素质量: 368.13406803
• SMILES: n1c(noc1CC(C)C)CN(C(=O)Cc1nc(sc1)SCC)CC
• Canonical SMILES: CCSc1scc(n1)CC(=O)N(Cc1noc(n1)CC(C)C)CC
• InChI: InChI=1S/C16H24N4O2S2/c1-5-20(9-13-18-14(22-19-13)7-11(3)4)15(21)8-12-10-24-16(17-12)23-6-2/h10-11H,5-9H2,1-4H3
• InChIKey: QMYGDELCFKJRBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8018515
• LogD (pH = 7.4): 3.8018684
• Log P: 3.8018687
• 摩尔折射率: 98.5528 cm^3
• 极化性: 37.32592 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.04
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 9