5-(chloromethyl)-3-{4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]phenyl}-1,2,4-oxadiazole

• ChemBase编号: 86131
• 分子式: C12H8Cl2N4O2
• 平均质量: 311.12352
• 单一同位素质量: 310.00243088
• SMILES: n1c(onc1c1ccc(cc1)c1noc(n1)CCl)CCl
• Canonical SMILES: ClCc1onc(n1)c1ccc(cc1)c1noc(n1)CCl
• InChI: InChI=1S/C12H8Cl2N4O2/c13-5-9-15-11(17-19-9)7-1-2-8(4-3-7)12-16-10(6-14)20-18-12/h1-4H,5-6H2
• InChIKey: XYVWSKCZAUTBLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(chloromethyl)-3-{4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]phenyl}-1,2,4-oxadiazole
• IUPAC传统名: 5-(chloromethyl)-3-{4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]phenyl}-1,2,4-oxadiazole
• 别名: 5-(chloromethyl)-3-{4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]phenyl}-1,2,4-oxadiazole

登记号

• MDL号: MFCD00277148
• PubChem SID: 162073247
• PubChem CID: 2797718

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9000664
• LogD (pH = 7.4): 3.9000664
• Log P: 3.9000664
• 摩尔折射率: 96.5002 cm^3
• 极化性: 28.555023 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true