3-{4-[(4-chlorophenyl)methoxy]phenyl}-5-(dichloromethyl)-1,2,4-oxadiazole

• ChemBase编号: 84364
• 分子式: C16H11Cl3N2O2
• 平均质量: 369.62974
• 单一同位素质量: 367.98861064
• SMILES: n1c(onc1c1ccc(cc1)OCc1ccc(cc1)Cl)C(Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)COc1ccc(cc1)c1noc(n1)C(Cl)Cl
• InChI: InChI=1S/C16H11Cl3N2O2/c17-12-5-1-10(2-6-12)9-22-13-7-3-11(4-8-13)15-20-16(14(18)19)23-21-15/h1-8,14H,9H2
• InChIKey: TUILMWALHINBOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(4-chlorophenyl)methoxy]phenyl}-5-(dichloromethyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-{4-[(4-chlorophenyl)methoxy]phenyl}-5-(dichloromethyl)-1,2,4-oxadiazole
• 别名: 3-{4-[(4-chlorobenzyl)oxy]phenyl}-5-(dichloromethyl)-1,2,4-oxadiazole

登记号

• MDL号: MFCD00831589
• PubChem SID: 162071480
• PubChem CID: 2781963

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.5134373
• LogD (pH = 7.4): 5.5134373
• Log P: 5.5134373
• 摩尔折射率: 102.3823 cm^3
• 极化性: 35.251358 Å^3
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false