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

• ChemBase编号: 84365
• 分子式: C16H10Cl4N2O2
• 平均质量: 404.0748
• 单一同位素质量: 401.94963829
• SMILES: n1c(C(Cl)(Cl)Cl)onc1c1ccc(cc1)OCc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)COc1ccc(cc1)c1noc(n1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C16H10Cl4N2O2/c17-12-5-1-10(2-6-12)9-23-13-7-3-11(4-8-13)14-21-15(24-22-14)16(18,19)20/h1-8H,9H2
• InChIKey: WQOXROJPYQKPDW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00831590
• PubChem SID: 162071481
• PubChem CID: 2781965

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.1593084
• LogD (pH = 7.4): 6.1593084
• Log P: 6.1593084
• 摩尔折射率: 107.9211 cm^3
• 极化性: 37.162388 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