5-cyclobutyl-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole

• ChemBase编号: 86381
• 分子式: C12H10Cl2N2O
• 平均质量: 269.1266
• 单一同位素质量: 268.01701831
• SMILES: n1c(C2CCC2)onc1c1c(cccc1Cl)Cl
• Canonical SMILES: Clc1cccc(c1c1noc(n1)C1CCC1)Cl
• InChI: InChI=1S/C12H10Cl2N2O/c13-8-5-2-6-9(14)10(8)11-15-12(17-16-11)7-3-1-4-7/h2,5-7H,1,3-4H2
• InChIKey: UDLGLGRKHCHBNN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01765347
• PubChem SID: 162073497
• PubChem CID: 2798669

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.620792
• LogD (pH = 7.4): 4.620792
• Log P: 4.620792
• 摩尔折射率: 78.1357 cm^3
• 极化性: 26.093433 Å^3
• 极化表面积: 38.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true