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

• ChemBase编号: 217790
• 分子式: C24H22N2O4
• 平均质量: 402.44248
• 单一同位素质量: 402.15795719
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C24H22N2O4/c1-14(2)13-29-18-5-6-19-15(3)20(24(28)30-22(19)11-18)12-23(27)26-17-4-7-21-16(10-17)8-9-25-21/h4-11,25H,1,12-13H2,2-3H3,(H,26,27)
• InChIKey: YNWCEIBTZKSOOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-5-yl)-2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamide
• IUPAC传统名: N-(1H-indol-5-yl)-2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetamide

登记号

• PubChem SID: 164273700
• PubChem CID: 16407785

理论计算性质

• Acid pKa: 10.95533
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9526339
• LogD (pH = 7.4): 3.9525144
• Log P: 3.9526353
• 摩尔折射率: 115.7258 cm^3
• 极化性: 45.019688 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