5-(3-ethyl-1,2-oxazol-5-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 351024
• 分子式: C11H13N3O3
• 平均质量: 235.23922
• 单一同位素质量: 235.09569129
• SMILES: n1c(c2onc(c2)CC)onc1C1COCC1
• Canonical SMILES: CCc1noc(c1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C11H13N3O3/c1-2-8-5-9(16-13-8)11-12-10(14-17-11)7-3-4-15-6-7/h5,7H,2-4,6H2,1H3
• InChIKey: GYQHUKIUURJFAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-ethyl-1,2-oxazol-5-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(3-ethyl-1,2-oxazol-5-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(3-ethylisoxazol-5-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): 1.5754638
• LogD (pH = 7.4): 1.5754641
• Log P: 1.5754641
• 摩尔折射率: 70.9337 cm^3
• 极化性: 22.669037 Å^3
• 极化表面积: 74.18 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: 6
• 质子供体: 0
• Log P: 0.39
• LOG S: -1.25
• 极化表面积: 74.18 Å^2
• 可自由旋转的化学键: 3