2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 689317
• 分子式: C15H20N4O2S2
• 平均质量: 352.4749
• 单一同位素质量: 352.1027679
• SMILES: c1(nc(no1)C)C1N(C(=O)Cc2nc(sc2)SCC)CCCC1
• Canonical SMILES: CCSc1scc(n1)CC(=O)N1CCCCC1c1onc(n1)C
• InChI: InChI=1S/C15H20N4O2S2/c1-3-22-15-17-11(9-23-15)8-13(20)19-7-5-4-6-12(19)14-16-10(2)18-21-14/h9,12H,3-8H2,1-2H3
• InChIKey: LNXDESJMSUZHHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
• 别名: 1-{[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.044952
• LogD (pH = 7.4): 3.0449688
• Log P: 3.044969
• 摩尔折射率: 91.915 cm^3
• 极化性: 34.781754 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.46
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5