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

• ChemBase编号: 757083
• 分子式: C10H11N3O3
• 平均质量: 221.21264
• 单一同位素质量: 221.08004123
• SMILES: n1c(c2onc(c2)C)onc1C1COCC1
• Canonical SMILES: Cc1noc(c1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C10H11N3O3/c1-6-4-8(15-12-6)10-11-9(13-16-10)7-2-3-14-5-7/h4,7H,2-3,5H2,1H3
• InChIKey: GHEFYGOABWIPHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methyl-1,2-oxazol-5-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(3-methyl-1,2-oxazol-5-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(3-methylisoxazol-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): 0.9264937
• LogD (pH = 7.4): 0.9264942
• Log P: 0.9264942
• 摩尔折射率: 66.3068 cm^3
• 极化性: 20.846228 Å^3
• 极化表面积: 74.18 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: 6
• 质子供体: 0
• Log P: -0.15
• LOG S: -0.69
• 极化表面积: 74.18 Å^2
• 可自由旋转的化学键: 2