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

• ChemBase编号: 218508
• 分子式: C23H17NO6
• 平均质量: 403.38418
• 单一同位素质量: 403.10558727
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)Nc1ccc(cc1)O)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C23H17NO6/c25-16-8-6-15(7-9-16)24-22(28)13-29-17-10-18(26)23-19(27)12-20(30-21(23)11-17)14-4-2-1-3-5-14/h1-12,25-26H,13H2,(H,24,28)
• InChIKey: BQNUCPSWWMPSIE-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-(4-hydroxyphenyl)acetamide
• IUPAC传统名: 2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]-N-(4-hydroxyphenyl)acetamide

登记号

• PubChem SID: 164274418
• PubChem CID: 16408468

理论计算性质

• Acid pKa: 8.495802
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.7644334
• LogD (pH = 7.4): 3.731372
• Log P: 3.7648685
• 摩尔折射率: 111.7581 cm^3
• 极化性: 41.642696 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