2-(chloromethyl)-5-[(2-methylphenyl)methyl]-1,3,4-oxadiazole

• ChemBase编号: 238455
• 分子式: C11H11ClN2O
• 平均质量: 222.67084
• 单一同位素质量: 222.05599066
• SMILES: n1nc(oc1CCl)Cc1c(C)cccc1
• Canonical SMILES: ClCc1nnc(o1)Cc1ccccc1C
• InChI: InChI=1S/C11H11ClN2O/c1-8-4-2-3-5-9(8)6-10-13-14-11(7-12)15-10/h2-5H,6-7H2,1H3
• InChIKey: NUMJJQQTTHFTMR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11213536
• PubChem SID: 164294365
• PubChem CID: 43164924

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.08592
• LogD (pH = 7.4): 2.08592
• Log P: 2.08592
• 摩尔折射率: 60.3813 cm^3
• 极化性: 22.239847 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: true

分子性质

理化性质

• 疏水性(logP): 1.672

产品相关信息

• 纯度: 95%