2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide

• ChemBase编号: 217577
• 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(cc(c2)OC)OC)CC(=O)NC(Cc1c[nH]c2c1cccc2)C)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)NC(Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C25H26N2O5/c1-14(9-16-13-26-20-8-6-5-7-18(16)20)27-23(28)12-19-15(2)24-21(31-4)10-17(30-3)11-22(24)32-25(19)29/h5-8,10-11,13-14,26H,9,12H2,1-4H3,(H,27,28)
• InChIKey: MPCJPYXJUFUADU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide

登记号

• PubChem SID: 164273487
• PubChem CID: 16407576

理论计算性质

• Acid pKa: 14.615456
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2324939
• LogD (pH = 7.4): 3.2324939
• Log P: 3.2324939
• 摩尔折射率: 120.9723 cm^3
• 极化性: 47.784046 Å^3
• 极化表面积: 89.65 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