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

• ChemBase编号: 692876
• 分子式: C12H15N3O2S
• 平均质量: 265.3314
• 单一同位素质量: 265.08849774
• SMILES: n1c(c2nc(sc2)CCC)onc1C1COCC1
• Canonical SMILES: CCCc1scc(n1)c1onc(n1)C1CCOC1
• InChI: InChI=1S/C12H15N3O2S/c1-2-3-10-13-9(7-18-10)12-14-11(15-17-12)8-4-5-16-6-8/h7-8H,2-6H2,1H3
• InChIKey: ZCLRBECGTJZSEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-(2-propyl-1,3-thiazol-4-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-(2-propyl-1,3-thiazol-4-yl)-1,2,4-oxadiazole
• 别名: 5-(2-propyl-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): 2.6354136
• LogD (pH = 7.4): 2.6354325
• Log P: 2.6354327
• 摩尔折射率: 78.9008 cm^3
• 极化性: 26.274216 Å^3
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.57
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 4