5-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 384564
• 分子式: C12H12N4O2S
• 平均质量: 276.31428
• 单一同位素质量: 276.06809664
• SMILES: c12nc(cn1ccs2)Cc1nc(no1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C12H12N4O2S/c1-3-17-7-8(1)11-14-10(18-15-11)5-9-6-16-2-4-19-12(16)13-9/h2,4,6,8H,1,3,5,7H2
• InChIKey: BZZUQOYNEVGGQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 6-{[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6278617
• LogD (pH = 7.4): 1.6439048
• Log P: 1.6441135
• 摩尔折射率: 81.5392 cm^3
• 极化性: 25.819248 Å^3
• 极化表面积: 65.45 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: 1.38
• LOG S: -2.39
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 3