2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(2-oxo-2H-chromen-6-yl)acetamide

• ChemBase编号: 218594
• 分子式: C26H23NO6
• 平均质量: 445.46392
• 单一同位素质量: 445.15253746
• SMILES: c1(c(c(=O)oc2c1c(OCC(=C)C)cc(c2)C)CC(=O)Nc1cc2c(oc(=O)cc2)cc1)C
• Canonical SMILES: CC(=C)COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)Nc1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C26H23NO6/c1-14(2)13-31-21-9-15(3)10-22-25(21)16(4)19(26(30)33-22)12-23(28)27-18-6-7-20-17(11-18)5-8-24(29)32-20/h5-11H,1,12-13H2,2-4H3,(H,27,28)
• InChIKey: DXUFJCFPSSCIHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4,7-dimethyl-5-[(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-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(2-oxochromen-6-yl)acetamide

登记号

• PubChem SID: 164274504
• PubChem CID: 16408548

理论计算性质

• Acid pKa: 10.876094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.177407
• LogD (pH = 7.4): 4.1772637
• Log P: 4.1774087
• 摩尔折射率: 125.1711 cm^3
• 极化性: 46.958027 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