2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 216808
• 分子式: C24H24N2O5
• 平均质量: 420.45776
• 单一同位素质量: 420.16852188
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cc1c(=O)oc3c(c1C)ccc(c3C)O)c[nH]2
• InChI: InChI=1S/C24H24N2O5/c1-13-17-5-7-21(27)14(2)23(17)31-24(29)18(13)11-22(28)25-9-8-15-12-26-20-6-4-16(30-3)10-19(15)20/h4-7,10,12,26-27H,8-9,11H2,1-3H3,(H,25,28)
• InChIKey: VBRKONHXGFTUIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164272718
• PubChem CID: 8016363

理论计算性质

• Acid pKa: 8.212785
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.1826105
• LogD (pH = 7.4): 3.121674
• Log P: 3.1834462
• 摩尔折射率: 117.1124 cm^3
• 极化性: 45.792374 Å^3
• 极化表面积: 100.65 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