N-(1H-indol-5-yl)-2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 218843
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)Nc1cc2c([nH]cc2)cc1)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C22H20N2O4/c1-12-8-18(27-3)21-13(2)16(22(26)28-19(21)9-12)11-20(25)24-15-4-5-17-14(10-15)6-7-23-17/h4-10,23H,11H2,1-3H3,(H,24,25)
• InChIKey: MMSGFXKPYMLTFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-5-yl)-2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC传统名: N-(1H-indol-5-yl)-2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetamide

登记号

• PubChem SID: 164274753
• PubChem CID: 16408788

理论计算性质

• Acid pKa: 10.873263
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4914439
• LogD (pH = 7.4): 3.4912996
• Log P: 3.4914455
• 摩尔折射率: 107.3223 cm^3
• 极化性: 41.496822 Å^3
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 4
• 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