2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]-N-(2-oxo-2H-chromen-6-yl)acetamide

• ChemBase编号: 218890
• 分子式: C26H17NO7
• 平均质量: 455.41568
• 单一同位素质量: 455.10050189
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)Nc1cc2c(oc(=O)cc2)cc1)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)ccc(=O)o2)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C26H17NO7/c28-19-11-18(12-23-26(19)20(29)13-22(33-23)15-4-2-1-3-5-15)32-14-24(30)27-17-7-8-21-16(10-17)6-9-25(31)34-21/h1-13,28H,14H2,(H,27,30)
• InChIKey: CSXUFHWDNNCPNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]-N-(2-oxo-2H-chromen-6-yl)acetamide
• IUPAC传统名: 2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]-N-(2-oxochromen-6-yl)acetamide

登记号

• PubChem SID: 164274800
• PubChem CID: 16408830

理论计算性质

• Acid pKa: 8.54867
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.8781626
• LogD (pH = 7.4): 3.8490021
• Log P: 3.8785474
• 摩尔折射率: 125.2678 cm^3
• 极化性: 46.41948 Å^3
• 极化表面积: 111.16 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