2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(1H-indol-5-yl)acetamide

• ChemBase编号: 217606
• 分子式: C25H24N2O4
• 平均质量: 416.46906
• 单一同位素质量: 416.17360726
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CC(=O)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C25H24N2O4/c1-14(2)13-30-22-8-6-19-15(3)20(25(29)31-24(19)16(22)4)12-23(28)27-18-5-7-21-17(11-18)9-10-26-21/h5-11,26H,1,12-13H2,2-4H3,(H,27,28)
• InChIKey: ZLMBQSFYSTUWFL-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-(1H-indol-5-yl)acetamide
• IUPAC传统名: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(1H-indol-5-yl)acetamide

登记号

• PubChem SID: 164273516
• PubChem CID: 16407604

理论计算性质

• Acid pKa: 10.954209
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.4660554
• LogD (pH = 7.4): 4.4659357
• Log P: 4.466057
• 摩尔折射率: 120.767 cm^3
• 极化性: 46.787548 Å^3
• 极化表面积: 80.42 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