2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 213725
• 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(c2O)O)C)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2O)O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H20N2O5/c1-12-14-6-7-18(25)20(27)21(14)29-22(28)16(12)10-19(26)23-9-8-13-11-24-17-5-3-2-4-15(13)17/h2-7,11,24-25,27H,8-10H2,1H3,(H,23,26)
• InChIKey: CPYJQWJEQJVIJY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269635
• PubChem CID: 6221822

理论计算性质

• Acid pKa: 7.9767675
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 3.1726944
• LogD (pH = 7.4): 3.0728424
• Log P: 3.1741307
• 摩尔折射率: 107.5889 cm^3
• 极化性: 42.11778 Å^3
• 极化表面积: 111.65 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