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

• ChemBase编号: 264062
• 分子式: C12H13ClN2O3
• 平均质量: 268.69622
• 单一同位素质量: 268.06146997
• SMILES: n1c(noc1Cc1cc(c(cc1)OC)OC)CCl
• Canonical SMILES: COc1cc(ccc1OC)Cc1onc(n1)CCl
• InChI: InChI=1S/C12H13ClN2O3/c1-16-9-4-3-8(5-10(9)17-2)6-12-14-11(7-13)15-18-12/h3-5H,6-7H2,1-2H3
• InChIKey: RCGPHIBXUJWNBO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11541537
• PubChem SID: 164319972
• PubChem CID: 41541737

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5047693
• LogD (pH = 7.4): 2.5047693
• Log P: 2.5047693
• 摩尔折射率: 68.1407 cm^3
• 极化性: 25.582264 Å^3
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.781

产品相关信息

• 纯度: 95%