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

• ChemBase编号: 213634
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H20N2O4/c1-13-16-7-6-15(25)10-20(16)28-22(27)18(13)11-21(26)23-9-8-14-12-24-19-5-3-2-4-17(14)19/h2-7,10,12,24-25H,8-9,11H2,1H3,(H,23,26)
• InChIKey: ZJYYBOTZKSMTKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164269544
• PubChem CID: 6221798

理论计算性质

• Acid pKa: 7.766806
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.8253677
• LogD (pH = 7.4): 2.6736207
• Log P: 2.827696
• 摩尔折射率: 105.608 cm^3
• 极化性: 41.51088 Å^3
• 极化表面积: 91.42 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