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

• ChemBase编号: 212211
• 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)NCCc1c[nH]c2c1cccc2)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H24N2O5/c1-14-18(24(28)31-21-11-16(29-2)10-20(30-3)23(14)21)12-22(27)25-9-8-15-13-26-19-7-5-4-6-17(15)19/h4-7,10-11,13,26H,8-9,12H2,1-3H3,(H,25,27)
• InChIKey: OOFINGSIAMQRHH-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-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164268121
• PubChem CID: 4964394

理论计算性质

• Acid pKa: 14.653723
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.815919
• LogD (pH = 7.4): 2.815919
• Log P: 2.815919
• 摩尔折射率: 116.5535 cm^3
• 极化性: 45.94209 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