5-(2-methyl-1,3-thiazol-4-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 422202
• 分子式: C10H11N3O2S
• 平均质量: 237.27824
• 单一同位素质量: 237.05719761
• SMILES: n1c(c2nc(sc2)C)onc1C1COCC1
• Canonical SMILES: Cc1scc(n1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C10H11N3O2S/c1-6-11-8(5-16-6)10-12-9(13-15-10)7-2-3-14-4-7/h5,7H,2-4H2,1H3
• InChIKey: LRELFJXAUICVLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methyl-1,3-thiazol-4-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(2-methyl-1,3-thiazol-4-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(2-methyl-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): 1.5661978
• LogD (pH = 7.4): 1.5662233
• Log P: 1.5662236
• 摩尔折射率: 69.6729 cm^3
• 极化性: 22.62031 Å^3
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.62
• LOG S: -1.46
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 2