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

• ChemBase编号: 216185
• 分子式: C25H26N2O5
• 平均质量: 434.48434
• 单一同位素质量: 434.18417194
• SMILES: c1(c(c(=O)oc2c1c(OCC(=C)C)cc(c2)C)CC(=O)Nc1ccc(NC(=O)C)cc1)C
• Canonical SMILES: CC(=C)COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)Nc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C25H26N2O5/c1-14(2)13-31-21-10-15(3)11-22-24(21)16(4)20(25(30)32-22)12-23(29)27-19-8-6-18(7-9-19)26-17(5)28/h6-11H,1,12-13H2,2-5H3,(H,26,28)(H,27,29)
• InChIKey: DKJAMDDCUIYTQU-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-(4-acetamidophenyl)acetamide
• IUPAC传统名: 2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(4-acetamidophenyl)acetamide

登记号

• PubChem SID: 164272095
• PubChem CID: 16406622

理论计算性质

• Acid pKa: 10.875934
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6050034
• LogD (pH = 7.4): 3.60486
• Log P: 3.605005
• 摩尔折射率: 124.5435 cm^3
• 极化性: 46.463406 Å^3
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 7
• 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