5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 759204
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: n1c(c2noc(c2)CC(C)C)onc1C1COCC1
• Canonical SMILES: CC(Cc1onc(c1)c1onc(n1)C1COCC1)C
• InChI: InChI=1S/C13H17N3O3/c1-8(2)5-10-6-11(15-18-10)13-14-12(16-19-13)9-3-4-17-7-9/h6,8-9H,3-5,7H2,1-2H3
• InChIKey: MUNRBDPKPXWEKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(5-isobutylisoxazol-3-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): 2.615156
• LogD (pH = 7.4): 2.615156
• Log P: 2.615156
• 摩尔折射率: 80.2891 cm^3
• 极化性: 26.323626 Å^3
• 极化表面积: 74.18 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: 6
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.37
• 极化表面积: 74.18 Å^2
• 可自由旋转的化学键: 4