2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide

• ChemBase编号: 220237
• 分子式: C25H26N2O5
• 平均质量: 434.48434
• 单一同位素质量: 434.18417194
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)NC(Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: COc1cc2c(cc1OC)oc(=O)c(c2C)CC(=O)NC(Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C25H26N2O5/c1-14(9-16-13-26-20-8-6-5-7-17(16)20)27-24(28)11-19-15(2)18-10-22(30-3)23(31-4)12-21(18)32-25(19)29/h5-8,10,12-14,26H,9,11H2,1-4H3,(H,27,28)
• InChIKey: KELWFJIPKIUZKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide

登记号

• PubChem SID: 164276147
• PubChem CID: 17572062

理论计算性质

• Acid pKa: 14.665335
• 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: 47.783283 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