5-[bromo(phenyl)methyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole

• ChemBase编号: 84199
• 分子式: C15H10BrClN2O
• 平均质量: 349.6097
• 单一同位素质量: 347.96650263
• SMILES: n1c(onc1c1ccc(cc1)Cl)C(c1ccccc1)Br
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)C(c1ccccc1)Br
• InChI: InChI=1S/C15H10BrClN2O/c16-13(10-4-2-1-3-5-10)15-18-14(19-20-15)11-6-8-12(17)9-7-11/h1-9,13H
• InChIKey: HAPNRTCFWBLGRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[bromo(phenyl)methyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[bromo(phenyl)methyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
• 别名: 5-[bromo(phenyl)methyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole

登记号

• MDL号: MFCD00124791
• PubChem SID: 162071315
• PubChem CID: 2781635

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.494738
• LogD (pH = 7.4): 5.494738
• Log P: 5.494738
• 摩尔折射率: 93.4253 cm^3
• 极化性: 31.698322 Å^3
• 极化表面积: 38.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false