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

• ChemBase编号: 235706
• 分子式: C11H11ClN2O
• 平均质量: 222.67084
• 单一同位素质量: 222.05599066
• SMILES: n1c(noc1Cc1c(C)cccc1)CCl
• Canonical SMILES: ClCc1noc(n1)Cc1ccccc1C
• InChI: InChI=1S/C11H11ClN2O/c1-8-4-2-3-5-9(8)6-11-13-10(7-12)14-15-11/h2-5H,6-7H2,1H3
• InChIKey: BDGVQIWESRFYEE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD10690829
• PubChem SID: 164291616
• PubChem CID: 33787162

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3967445
• LogD (pH = 7.4): 3.3967445
• Log P: 3.3967445
• 摩尔折射率: 60.2555 cm^3
• 极化性: 22.24002 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): 2.572

产品相关信息

• 纯度: 95%