2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(1H-indol-4-yl)acetamide

• ChemBase编号: 225735
• 分子式: C22H20N2O5
• 平均质量: 392.4046
• 单一同位素质量: 392.13722175
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)Nc1c2c([nH]cc2)ccc1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)Nc1cccc2c1cc[nH]2
• InChI: InChI=1S/C22H20N2O5/c1-12-13-7-8-18(27-2)21(28-3)20(13)29-22(26)15(12)11-19(25)24-17-6-4-5-16-14(17)9-10-23-16/h4-10,23H,11H2,1-3H3,(H,24,25)
• InChIKey: YWDOVCINCNULHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(1H-indol-4-yl)acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(1H-indol-4-yl)acetamide

登记号

• PubChem SID: 164281645
• PubChem CID: 71753511

理论计算性质

• Acid pKa: 10.924513
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8203514
• LogD (pH = 7.4): 2.8202233
• Log P: 2.820353
• 摩尔折射率: 108.7443 cm^3
• 极化性: 42.2529 Å^3
• 极化表面积: 89.65 Å^2
• 可自由旋转的化学键: 5
• 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