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

• ChemBase编号: 223346
• 分子式: C19H16N2O4
• 平均质量: 336.34134
• 单一同位素质量: 336.111007
• SMILES: n1c(c2c(O)cccc2)onc1/C(=C/c1c(OC(=O)C)cccc1)/C
• Canonical SMILES: CC(=O)Oc1ccccc1/C=C(/c1noc(n1)c1ccccc1O)\C
• InChI: InChI=1S/C19H16N2O4/c1-12(11-14-7-3-6-10-17(14)24-13(2)22)18-20-19(25-21-18)15-8-4-5-9-16(15)23/h3-11,23H,1-2H3/b12-11+
• InChIKey: YAOALXVGZHSAND-VAWYXSNFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279256
• PubChem CID: 49652154

理论计算性质

• Acid pKa: 8.273756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7171507
• LogD (pH = 7.4): 4.663635
• Log P: 4.7178783
• 摩尔折射率: 104.2867 cm^3
• 极化性: 35.777508 Å^3
• 极化表面积: 85.45 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