4-[(1E)-2-[5-(2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]prop-1-en-1-yl]-2-methoxyphenyl acetate

• ChemBase编号: 223924
• 分子式: C20H18N2O5
• 平均质量: 366.36732
• 单一同位素质量: 366.12157169
• SMILES: n1c(c2c(O)cccc2)onc1/C(=C/c1cc(c(OC(=O)C)cc1)OC)/C
• Canonical SMILES: COc1cc(ccc1OC(=O)C)/C=C(/c1noc(n1)c1ccccc1O)\C
• InChI: InChI=1S/C20H18N2O5/c1-12(10-14-8-9-17(26-13(2)23)18(11-14)25-3)19-21-20(27-22-19)15-6-4-5-7-16(15)24/h4-11,24H,1-3H3/b12-10+
• InChIKey: JPCFHDPNBBGZAF-ZRDIBKRKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1E)-2-[5-(2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]prop-1-en-1-yl]-2-methoxyphenyl acetate
• IUPAC传统名: 4-[(1E)-2-[5-(2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]prop-1-en-1-yl]-2-methoxyphenyl acetate

登记号

• PubChem SID: 164279834
• PubChem CID: 49652594

理论计算性质

• Acid pKa: 8.273764
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.5210667
• LogD (pH = 7.4): 4.467551
• Log P: 4.521794
• 摩尔折射率: 110.7499 cm^3
• 极化性: 38.304356 Å^3
• 极化表面积: 94.68 Å^2
• 可自由旋转的化学键: 6
• 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