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

• ChemBase编号: 736008
• 分子式: C12H15N3O2S2
• 平均质量: 297.3964
• 单一同位素质量: 297.06056874
• SMILES: n1c(noc1Cc1nc(sc1)SCC)C1COCC1
• Canonical SMILES: CCSc1scc(n1)Cc1onc(n1)C1CCOC1
• InChI: InChI=1S/C12H15N3O2S2/c1-2-18-12-13-9(7-19-12)5-10-14-11(15-17-10)8-3-4-16-6-8/h7-8H,2-6H2,1H3
• InChIKey: KNAWXCLWWYZHCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(ethylsulfanyl)-1,3-thiazol-4-yl]methyl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{[2-(ethylsulfanyl)-1,3-thiazol-4-yl]methyl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-{[2-(ethylthio)-1,3-thiazol-4-yl]methyl}-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): 2.9014359
• LogD (pH = 7.4): 2.9014566
• Log P: 2.9014568
• 摩尔折射率: 76.3232 cm^3
• 极化性: 28.67388 Å^3
• 极化表面积: 61.04 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: 1.42
• LOG S: -2.58
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 5