2-{4-methyl-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: 218574
• 分子式: C25H21NO6
• 平均质量: 431.43734
• 单一同位素质量: 431.1368874
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)Nc1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C25H21NO6/c1-14(2)13-30-18-6-7-19-15(3)20(25(29)32-22(19)11-18)12-23(27)26-17-5-8-21-16(10-17)4-9-24(28)31-21/h4-11H,1,12-13H2,2-3H3,(H,26,27)
• InChIKey: SZYGBBVSVQNQHJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274484
• PubChem CID: 16408531

理论计算性质

• Acid pKa: 10.958678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6639857
• LogD (pH = 7.4): 3.6638672
• Log P: 3.6639872
• 摩尔折射率: 120.1299 cm^3
• 极化性: 45.19351 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