2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]-N-(1H-imidazol-2-yl)acetamide

• ChemBase编号: 225774
• 分子式: C20H15N3O5
• 平均质量: 377.3502
• 单一同位素质量: 377.1011706
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)Nc1ncc[nH]1)c1ccccc1
• Canonical SMILES: O=C(Nc1ncc[nH]1)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C20H15N3O5/c24-14-8-13(27-11-18(26)23-20-21-6-7-22-20)9-17-19(14)15(25)10-16(28-17)12-4-2-1-3-5-12/h1-10,24H,11H2,(H2,21,22,23,26)
• InChIKey: NUPGLPAQPWPUTD-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-(1H-imidazol-2-yl)acetamide
• IUPAC传统名: 2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]-N-(1H-imidazol-2-yl)acetamide

登记号

• PubChem SID: 164281684
• PubChem CID: 71753546

理论计算性质

• Acid pKa: 8.513715
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.627832
• LogD (pH = 7.4): 2.602116
• Log P: 2.6342137
• 摩尔折射率: 102.2053 cm^3
• 极化性: 37.885593 Å^3
• 极化表面积: 113.54 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