4-[5-(4-methoxyphenoxymethyl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase编号: 191799
• 分子式: C15H13N3O3
• 平均质量: 283.28202
• 单一同位素质量: 283.09569129
• SMILES: n1c(noc1COc1ccc(cc1)OC)c1ccncc1
• Canonical SMILES: COc1ccc(cc1)OCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C15H13N3O3/c1-19-12-2-4-13(5-3-12)20-10-14-17-15(18-21-14)11-6-8-16-9-7-11/h2-9H,10H2,1H3
• InChIKey: BZTWDOCXFBUFFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(4-methoxyphenoxymethyl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC传统名: 4-[5-(4-methoxyphenoxymethyl)-1,2,4-oxadiazol-3-yl]pyridine

登记号

• PubChem SID: 164247709
• PubChem CID: 699729

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4147239
• LogD (pH = 7.4): 2.4152606
• Log P: 2.4152675
• 摩尔折射率: 86.7943 cm^3
• 极化性: 29.45598 Å^3
• 极化表面积: 70.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds