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

• ChemBase编号: 338460
• 分子式: C12H15N3O3
• 平均质量: 249.2658
• 单一同位素质量: 249.11134136
• SMILES: c1(nc(no1)C1COCC1)c1c(onc1CC)C
• Canonical SMILES: CCc1noc(c1c1onc(n1)C1COCC1)C
• InChI: InChI=1S/C12H15N3O3/c1-3-9-10(7(2)17-14-9)12-13-11(15-18-12)8-4-5-16-6-8/h8H,3-6H2,1-2H3
• InChIKey: BOFBKVPMFLAQCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(3-ethyl-5-methylisoxazol-4-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): 1.8563542
• LogD (pH = 7.4): 1.8563615
• Log P: 1.8563615
• 摩尔折射率: 76.2059 cm^3
• 极化性: 24.412752 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: 1.05
• LOG S: -1.92
• 极化表面积: 74.18 Å^2
• 可自由旋转的化学键: 3