N-[2-(1H-imidazol-4-yl)ethyl]-2-{[3-(2-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetamide

• ChemBase编号: 219834
• 分子式: C24H23N3O6
• 平均质量: 449.45592
• 单一同位素质量: 449.15868547
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)NCCc1nc[nH]c1)cc2)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1c(C)oc2c(c1=O)ccc(c2)OCC(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C24H23N3O6/c1-15-24(33-20-6-4-3-5-19(20)30-2)23(29)18-8-7-17(11-21(18)32-15)31-13-22(28)26-10-9-16-12-25-14-27-16/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,25,27)(H,26,28)
• InChIKey: ORHZQZKDTDOKTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-2-{[3-(2-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-2-{[3-(2-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxy}acetamide

登记号

• PubChem SID: 164275744
• PubChem CID: 17571719

理论计算性质

• Acid pKa: 13.078303
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1433434
• LogD (pH = 7.4): 1.8804165
• Log P: 1.9324434
• 摩尔折射率: 120.809 cm^3
• 极化性: 45.9343 Å^3
• 极化表面积: 111.77 Å^2
• 可自由旋转的化学键: 9
• 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