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

• ChemBase编号: 432512
• 分子式: C12H15N3O3
• 平均质量: 249.2658
• 单一同位素质量: 249.11134136
• SMILES: c1(c2nc(no2)C2COCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)c1onc(n1)C1COCC1)C
• InChI: InChI=1S/C12H15N3O3/c1-3-9-13-7(2)10(17-9)12-14-11(15-18-12)8-4-5-16-6-8/h8H,3-6H2,1-2H3
• InChIKey: GIHXFNIGWRHDPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(2-ethyl-4-methyl-1,3-oxazol-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): 1.3204006
• LogD (pH = 7.4): 1.3204011
• Log P: 1.3204011
• 摩尔折射率: 74.6418 cm^3
• 极化性: 24.41423 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: 0.31
• LOG S: -1.28
• 极化表面积: 74.18 Å^2
• 可自由旋转的化学键: 3