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

• ChemBase编号: 221160
• 分子式: C22H19N3O5
• 平均质量: 405.40336
• 单一同位素质量: 405.13247072
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)NCCc1nc[nH]c1)c1ccccc1
• Canonical SMILES: O=C(COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)NCCc1c[nH]cn1
• InChI: InChI=1S/C22H19N3O5/c26-17-8-16(29-12-21(28)24-7-6-15-11-23-13-25-15)9-20-22(17)18(27)10-19(30-20)14-4-2-1-3-5-14/h1-5,8-11,13,26H,6-7,12H2,(H,23,25)(H,24,28)
• InChIKey: RWVIFNZOZRSFNK-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-(1H-imidazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]-N-[2-(1H-imidazol-4-yl)ethyl]acetamide

登记号

• PubChem SID: 164277070
• PubChem CID: 24280119

理论计算性质

• Acid pKa: 8.553044
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.1858681
• LogD (pH = 7.4): 1.8937843
• Log P: 1.975353
• 摩尔折射率: 109.9634 cm^3
• 极化性: 41.559513 Å^3
• 极化表面积: 113.54 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