2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 218381
• 分子式: C25H26N2O6
• 平均质量: 450.48374
• 单一同位素质量: 450.17908656
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)NCCc1c2c([nH]c1)cc(cc2)OC)C
• Canonical SMILES: COc1cc(OC)c2c(c1)oc(=O)c(c2C)CC(=O)NCCc1c[nH]c2c1ccc(c2)OC
• InChI: InChI=1S/C25H26N2O6/c1-14-19(25(29)33-22-11-17(31-3)10-21(32-4)24(14)22)12-23(28)26-8-7-15-13-27-20-9-16(30-2)5-6-18(15)20/h5-6,9-11,13,27H,7-8,12H2,1-4H3,(H,26,28)
• InChIKey: DXJQOPYDJMYUNS-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-(6-methoxy-1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164274291
• PubChem CID: 16408349

理论计算性质

• Acid pKa: 14.616355
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6582475
• LogD (pH = 7.4): 2.6582475
• Log P: 2.6582475
• 摩尔折射率: 123.0167 cm^3
• 极化性: 48.46144 Å^3
• 极化表面积: 98.88 Å^2
• 可自由旋转的化学键: 8
• 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