2-{[3-(4-methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetohydrazide

• ChemBase编号: 119463
• 分子式: C19H18N2O5
• 平均质量: 354.35662
• 单一同位素质量: 354.12157169
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)NN)cc2)c1ccc(cc1)OC
• Canonical SMILES: NNC(=O)COc1ccc2c(c1)oc(c(c2=O)c1ccc(cc1)OC)C
• InChI: InChI=1S/C19H18N2O5/c1-11-18(12-3-5-13(24-2)6-4-12)19(23)15-8-7-14(9-16(15)26-11)25-10-17(22)21-20/h3-9H,10,20H2,1-2H3,(H,21,22)
• InChIKey: GCIHISWUSKHZOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetohydrazide
• IUPAC传统名: 2-{[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxy}acetohydrazide
• 别名: 2-((3-(4-methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl)oxy)acetohydrazide

登记号

• PubChem SID: 162107607
• PubChem CID: 2023956

理论计算性质

• Acid pKa: 11.512674
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5979676
• LogD (pH = 7.4): 1.5988221
• Log P: 1.5988635
• 摩尔折射率: 96.8766 cm^3
• 极化性: 36.63904 Å^3
• 极化表面积: 99.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true