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

• ChemBase编号: 225085
• 分子式: C24H24N2O5
• 平均质量: 420.45776
• 单一同位素质量: 420.16852188
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)NCCn1ccc2c1cccc2)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C24H24N2O5/c1-15-18(24(28)31-21-13-17(29-2)12-20(30-3)23(15)21)14-22(27)25-9-11-26-10-8-16-6-4-5-7-19(16)26/h4-8,10,12-13H,9,11,14H2,1-3H3,(H,25,27)
• InChIKey: DZACNPSWEOEPSE-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-[2-(1H-indol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(indol-1-yl)ethyl]acetamide

登记号

• PubChem SID: 164280995
• PubChem CID: 56723665

理论计算性质

• Acid pKa: 14.646145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8281815
• LogD (pH = 7.4): 2.8281815
• Log P: 2.8281815
• 摩尔折射率: 116.1716 cm^3
• 极化性: 45.94304 Å^3
• 极化表面积: 78.79 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