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

• ChemBase编号: 683871
• 分子式: C14H18N4O3S2
• 平均质量: 354.44772
• 单一同位素质量: 354.08203246
• SMILES: n1c(onc1CNC(=O)Cc1nc(sc1)SCC)C1OCCC1
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C14H18N4O3S2/c1-2-22-14-16-9(8-23-14)6-12(19)15-7-11-17-13(21-18-11)10-4-3-5-20-10/h8,10H,2-7H2,1H3,(H,15,19)
• InChIKey: HZGNRJYQHCHKHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.058755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.159556
• LogD (pH = 7.4): 2.1595643
• Log P: 2.1595733
• 摩尔折射率: 88.8707 cm^3
• 极化性: 33.768654 Å^3
• 极化表面积: 90.14 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: 1
• Log P: 0.04
• LOG S: -3.13
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7