methyl 8-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]octanoate

• ChemBase编号: 86380
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: n1c(onc1c1cc(ccc1)C)CCCCCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCCCCCc1onc(n1)c1cccc(c1)C
• InChI: InChI=1S/C18H24N2O3/c1-14-9-8-10-15(13-14)18-19-16(23-20-18)11-6-4-3-5-7-12-17(21)22-2/h8-10,13H,3-7,11-12H2,1-2H3
• InChIKey: PKUUYUHDBJZSPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]octanoate
• IUPAC传统名: methyl 8-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]octanoate
• 别名: methyl 8-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]octanoate

登记号

• MDL号: MFCD01765339
• PubChem SID: 162073496
• PubChem CID: 44119082

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8391023
• LogD (pH = 7.4): 4.8391023
• Log P: 4.8391023
• 摩尔折射率: 100.2345 cm^3
• 极化性: 34.736683 Å^3
• 极化表面积: 65.22 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true