5-hydroxy-8-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl acetate

• ChemBase编号: 304231
• 分子式: C18H14O6
• 平均质量: 326.30016
• 单一同位素质量: 326.07903817
• SMILES: c1(cc(c2c(c1OC)oc(cc2=O)c1ccccc1)O)OC(=O)C
• Canonical SMILES: COc1c(OC(=O)C)cc(c2c1oc(cc2=O)c1ccccc1)O
• InChI: InChI=1S/C18H14O6/c1-10(19)23-15-9-13(21)16-12(20)8-14(11-6-4-3-5-7-11)24-18(16)17(15)22-2/h3-9,21H,1-2H3
• InChIKey: QDRDFENYJDAHOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-8-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl acetate
• IUPAC传统名: 5-hydroxy-8-methoxy-4-oxo-2-phenylchromen-7-yl acetate
• 别名: NPD; 5-Hydroxy-7-acetoxy-8-methoxyflavone

登记号

• CAS号: 95480-80-1

理论计算性质

• Acid pKa: 7.4578447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7586863
• LogD (pH = 7.4): 2.4932034
• Log P: 2.7634094
• 摩尔折射率: 86.5477 cm^3
• 极化性: 32.855747 Å^3
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Yellow powder