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

• ChemBase编号: 119464
• 分子式: C20H20N2O6
• 平均质量: 384.3826
• 单一同位素质量: 384.13213637
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)NN)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: NNC(=O)COc1ccc2c(c1)oc(c(c2=O)c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C20H20N2O6/c1-11-19(12-4-7-15(25-2)17(8-12)26-3)20(24)14-6-5-13(9-16(14)28-11)27-10-18(23)22-21/h4-9H,10,21H2,1-3H3,(H,22,23)
• InChIKey: XVSWWVVFCYLFCA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162107608
• PubChem CID: 2009063

理论计算性质

• Acid pKa: 11.502255
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.4402963
• LogD (pH = 7.4): 1.4411502
• Log P: 1.4411923
• 摩尔折射率: 103.3398 cm^3
• 极化性: 39.177643 Å^3
• 极化表面积: 109.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true