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

• ChemBase编号: 86312
• 分子式: C13H10ClN3O2
• 平均质量: 275.6904
• 单一同位素质量: 275.04615426
• SMILES: n1c(c2c(onc2c2ccccc2)C)onc1CCl
• Canonical SMILES: ClCc1noc(n1)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C13H10ClN3O2/c1-8-11(13-15-10(7-14)16-19-13)12(17-18-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
• InChIKey: POUNHYXLWIDURY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(chloromethyl)-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(chloromethyl)-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,2,4-oxadiazole
• 别名: 3-(chloromethyl)-5-(5-methyl-3-phenylisoxazol-4-yl)-1,2,4-oxadiazole

登记号

• CAS号: 261349-42-2
• MDL号: MFCD01934719
• PubChem SID: 162073428
• PubChem CID: 2798440

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5979583
• LogD (pH = 7.4): 3.5979593
• Log P: 3.5979593
• 摩尔折射率: 82.5092 cm^3
• 极化性: 28.105543 Å^3
• 极化表面积: 64.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 90%