N-(3-acetamidophenyl)-2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 217796
• 分子式: C25H20N2O6
• 平均质量: 444.4361
• 单一同位素质量: 444.13213637
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)Nc1cc(NC(=O)C)ccc1)c1ccccc1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)C)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C25H20N2O6/c1-15(28)26-17-8-5-9-18(10-17)27-24(31)14-32-19-11-20(29)25-21(30)13-22(33-23(25)12-19)16-6-3-2-4-7-16/h2-13,29H,14H2,1H3,(H,26,28)(H,27,31)
• InChIKey: CXHSBALBVBWKSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetamidophenyl)-2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-(3-acetamidophenyl)-2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164273706
• PubChem CID: 16407791

理论计算性质

• Acid pKa: 8.548654
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.3057592
• LogD (pH = 7.4): 3.2765975
• Log P: 3.306144
• 摩尔折射率: 124.6402 cm^3
• 极化性: 45.92229 Å^3
• 极化表面积: 113.96 Å^2
• 可自由旋转的化学键: 6
• 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