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

• ChemBase编号: 217919
• 分子式: C25H19NO6
• 平均质量: 429.42146
• 单一同位素质量: 429.12123733
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)Nc1cc(C(=O)C)ccc1)c1ccccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)C)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C25H19NO6/c1-15(27)17-8-5-9-18(10-17)26-24(30)14-31-19-11-20(28)25-21(29)13-22(32-23(25)12-19)16-6-3-2-4-7-16/h2-13,28H,14H2,1H3,(H,26,30)
• InChIKey: FJVJNRVEMYIXSC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273829
• PubChem CID: 16407908

理论计算性质

• Acid pKa: 8.548654
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.6256962
• LogD (pH = 7.4): 3.5965347
• Log P: 3.6260812
• 摩尔折射率: 120.18 cm^3
• 极化性: 44.768276 Å^3
• 极化表面积: 101.93 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