5-(1-chloro-2-methylpropan-2-yl)-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole

• ChemBase编号: 86384
• 分子式: C12H11Cl3N2O
• 平均质量: 305.58754
• 单一同位素质量: 303.99369602
• SMILES: n1c(C(CCl)(C)C)onc1c1c(cccc1Cl)Cl
• Canonical SMILES: ClCC(c1onc(n1)c1c(Cl)cccc1Cl)(C)C
• InChI: InChI=1S/C12H11Cl3N2O/c1-12(2,6-13)11-16-10(17-18-11)9-7(14)4-3-5-8(9)15/h3-5H,6H2,1-2H3
• InChIKey: OETGRTRDCXDTQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-chloro-2-methylpropan-2-yl)-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(1-chloro-2-methylpropan-2-yl)-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole
• 别名: 5-(2-chloro-1,1-dimethylethyl)-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole

登记号

• MDL号: MFCD01765351
• PubChem SID: 162073500
• PubChem CID: 2798676

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.379892
• LogD (pH = 7.4): 5.379892
• Log P: 5.379892
• 摩尔折射率: 84.6636 cm^3
• 极化性: 28.686918 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