4-(5-hydroxy-3,6,7-trimethoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl acetate

• ChemBase编号: 304137
• 分子式: C21H20O9
• 平均质量: 416.3781
• 单一同位素质量: 416.11073222
• SMILES: c1(c(c(c2c(c1)oc(c(c2=O)OC)c1cc(c(cc1)OC(=O)C)OC)O)OC)OC
• Canonical SMILES: COc1c(oc2c(c1=O)c(O)c(c(c2)OC)OC)c1ccc(c(c1)OC)OC(=O)C
• InChI: InChI=1S/C21H20O9/c1-10(22)29-12-7-6-11(8-13(12)25-2)19-21(28-5)18(24)16-14(30-19)9-15(26-3)20(27-4)17(16)23/h6-9,23H,1-5H3
• InChIKey: BYGJSJNUAJMGQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-hydroxy-3,6,7-trimethoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl acetate
• IUPAC传统名: 4-(5-hydroxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl acetate
• 别名: NPD-N; 4'-O-Acetylchrysosplenetin

登记号

• CAS号: N

理论计算性质

• Acid pKa: 7.734575
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.3115702
• LogD (pH = 7.4): 2.1507213
• Log P: 2.31407
• 摩尔折射率: 106.1927 cm^3
• 极化性: 40.503628 Å^3
• 极化表面积: 109.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Yellow powder