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

• ChemBase编号: 742583
• 分子式: C12H15N3O3
• 平均质量: 249.2658
• 单一同位素质量: 249.11134136
• SMILES: n1c(c2noc(c2)C(C)C)onc1C1COCC1
• Canonical SMILES: CC(c1onc(c1)c1onc(n1)C1COCC1)C
• InChI: InChI=1S/C12H15N3O3/c1-7(2)10-5-9(14-17-10)12-13-11(15-18-12)8-3-4-16-6-8/h5,7-8H,3-4,6H2,1-2H3
• InChIKey: FRFZVSNXYWLMBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-[5-(propan-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazole
• IUPAC传统名: 5-(5-isopropyl-1,2-oxazol-3-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(5-isopropylisoxazol-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): 2.2678864
• LogD (pH = 7.4): 2.2678866
• Log P: 2.2678866
• 摩尔折射率: 75.6111 cm^3
• 极化性: 24.494986 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: 0.93
• LOG S: -1.81
• 极化表面积: 74.18 Å^2
• 可自由旋转的化学键: 3