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

• ChemBase编号: 86290
• 分子式: C20H21ClN2O
• 平均质量: 340.84654
• 单一同位素质量: 340.13424098
• SMILES: n1c(onc1c1cccc(c1)Cl)C(c1ccc(cc1)CC(C)C)C
• Canonical SMILES: CC(Cc1ccc(cc1)C(c1onc(n1)c1cccc(c1)Cl)C)C
• InChI: InChI=1S/C20H21ClN2O/c1-13(2)11-15-7-9-16(10-8-15)14(3)20-22-19(23-24-20)17-5-4-6-18(21)12-17/h4-10,12-14H,11H2,1-3H3
• InChIKey: RYKKFJCGWINYSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-5-{1-[4-(2-methylpropyl)phenyl]ethyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-(3-chlorophenyl)-5-{1-[4-(2-methylpropyl)phenyl]ethyl}-1,2,4-oxadiazole
• 别名: 3-(3-chlorophenyl)-5-[1-(4-isobutylphenyl)ethyl]-1,2,4-oxadiazole

登记号

• MDL号: MFCD01934646
• PubChem SID: 162073406
• PubChem CID: 2798380

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.9121623
• LogD (pH = 7.4): 6.9121623
• Log P: 6.9121623
• 摩尔折射率: 109.4189 cm^3
• 极化性: 38.06266 Å^3
• 极化表面积: 38.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false