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

• ChemBase编号: 218378
• 分子式: C26H23NO6
• 平均质量: 445.46392
• 单一同位素质量: 445.15253746
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)NCCc1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C26H23NO6/c1-31-19-9-7-17(8-10-19)11-12-27-25(30)16-32-20-13-21(28)26-22(29)15-23(33-24(26)14-20)18-5-3-2-4-6-18/h2-10,13-15,28H,11-12,16H2,1H3,(H,27,30)
• InChIKey: LYMJVIMOLVYVFB-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-(4-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]-N-[2-(4-methoxyphenyl)ethyl]acetamide

登记号

• PubChem SID: 164274288
• PubChem CID: 16408346

理论计算性质

• Acid pKa: 8.548722
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.9059434
• LogD (pH = 7.4): 3.8767865
• Log P: 3.9063284
• 摩尔折射率: 124.0496 cm^3
• 极化性: 47.239437 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 8
• 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