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

• ChemBase编号: 217948
• 分子式: C21H18N2O4
• 平均质量: 362.37862
• 单一同位素质量: 362.12665707
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)Nc1cc2c([nH]cc2)cc1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C21H18N2O4/c1-11-7-17(24)20-12(2)15(21(26)27-18(20)8-11)10-19(25)23-14-3-4-16-13(9-14)5-6-22-16/h3-9,22,24H,10H2,1-2H3,(H,23,25)
• InChIKey: FPDSWOFFNSQRKB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273858
• PubChem CID: 16407935

理论计算性质

• Acid pKa: 7.661029
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.3425837
• LogD (pH = 7.4): 3.1571991
• Log P: 3.3455515
• 摩尔折射率: 102.84 cm^3
• 极化性: 39.58183 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 3
• 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