2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(2-oxo-2H-chromen-6-yl)acetamide

• ChemBase编号: 218376
• 分子式: C26H23NO6
• 平均质量: 445.46392
• 单一同位素质量: 445.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CC(=O)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)Nc1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C26H23NO6/c1-14(2)13-31-21-9-7-19-15(3)20(26(30)33-25(19)16(21)4)12-23(28)27-18-6-8-22-17(11-18)5-10-24(29)32-22/h5-11H,1,12-13H2,2-4H3,(H,27,28)
• InChIKey: IZZMXIYBVTXGBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(2-oxo-2H-chromen-6-yl)acetamide
• IUPAC传统名: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(2-oxochromen-6-yl)acetamide

登记号

• PubChem SID: 164274286
• PubChem CID: 16408344

理论计算性质

• Acid pKa: 10.957557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.177407
• LogD (pH = 7.4): 4.1772885
• Log P: 4.1774087
• 摩尔折射率: 125.1711 cm^3
• 极化性: 46.957954 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 6
• 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