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

• ChemBase编号: 217830
• 分子式: C25H21NO6
• 平均质量: 431.43734
• 单一同位素质量: 431.1368874
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)NCC(c1ccccc1)O)c1ccccc1
• Canonical SMILES: O=C(NCC(c1ccccc1)O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C25H21NO6/c27-19-11-18(31-15-24(30)26-14-21(29)16-7-3-1-4-8-16)12-23-25(19)20(28)13-22(32-23)17-9-5-2-6-10-17/h1-13,21,27,29H,14-15H2,(H,26,30)
• InChIKey: TWJCEQMDLULDSS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273740
• PubChem CID: 16407822

理论计算性质

• Acid pKa: 8.548714
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.1446185
• LogD (pH = 7.4): 3.115461
• Log P: 3.1450036
• 摩尔折射率: 118.7939 cm^3
• 极化性: 45.341236 Å^3
• 极化表面积: 105.09 Å^2
• 可自由旋转的化学键: 7
• 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