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

• ChemBase编号: 219765
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)NCCc1nc[nH]c1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C21H23N3O4/c1-13(2)11-27-16-4-5-17-14(3)18(21(26)28-19(17)8-16)9-20(25)23-7-6-15-10-22-12-24-15/h4-5,8,10,12H,1,6-7,9,11H2,2-3H3,(H,22,24)(H,23,25)
• InChIKey: KKAJCFQJAUJYPZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275675
• PubChem CID: 16409656

理论计算性质

• Acid pKa: 13.088562
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.97169256
• LogD (pH = 7.4): 1.7087657
• Log P: 1.7607926
• 摩尔折射率: 104.8255 cm^3
• 极化性: 40.33242 Å^3
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 8
• 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