5-[2-(methylsulfanyl)-1,3-thiazol-4-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 846922
• 分子式: C10H11N3O2S2
• 平均质量: 269.34324
• 单一同位素质量: 269.02926861
• SMILES: n1c(c2nc(sc2)SC)onc1C1COCC1
• Canonical SMILES: CSc1scc(n1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C10H11N3O2S2/c1-16-10-11-7(5-17-10)9-12-8(13-15-9)6-2-3-14-4-6/h5-6H,2-4H2,1H3
• InChIKey: OLIQHTVQPMBNQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(methylsulfanyl)-1,3-thiazol-4-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-(methylsulfanyl)-1,3-thiazol-4-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[2-(methylthio)-1,3-thiazol-4-yl]-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.703624
• LogD (pH = 7.4): 2.7036242
• Log P: 2.7036242
• 摩尔折射率: 77.4644 cm^3
• 极化性: 25.776499 Å^3
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.27
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 3