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

• ChemBase编号: 197716
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCCc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H20N2O4/c1-14-10-22(26)28-20-11-16(6-7-17(14)20)27-13-21(25)23-9-8-15-12-24-19-5-3-2-4-18(15)19/h2-7,10-12,24H,8-9,13H2,1H3,(H,23,25)
• InChIKey: JQLOOUWXMJPBEC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253626
• PubChem CID: 1751738

理论计算性质

• Acid pKa: 14.921064
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.931696
• LogD (pH = 7.4): 2.931696
• Log P: 2.931696
• 摩尔折射率: 105.5514 cm^3
• 极化性: 41.583126 Å^3
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 6
• 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