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

• ChemBase编号: 217743
• 分子式: C24H19NO6
• 平均质量: 417.41076
• 单一同位素质量: 417.12123733
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)Nc1c(cc(cc1)O)C)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc(cc1C)O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C24H19NO6/c1-14-9-16(26)7-8-18(14)25-23(29)13-30-17-10-19(27)24-20(28)12-21(31-22(24)11-17)15-5-3-2-4-6-15/h2-12,26-27H,13H2,1H3,(H,25,29)
• InChIKey: WMTKVTFNTRLXDX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273653
• PubChem CID: 16407739

理论计算性质

• Acid pKa: 8.507899
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.277867
• LogD (pH = 7.4): 4.245737
• Log P: 4.27829
• 摩尔折射率: 116.7993 cm^3
• 极化性: 43.40505 Å^3
• 极化表面积: 105.09 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