2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 213162
• 分子式: C24H24N2O4
• 平均质量: 404.45836
• 单一同位素质量: 404.17360726
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NCCc1c[nH]c2c1cccc2)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)NCCc1c[nH]c3c1cccc3)cc(c2)C
• InChI: InChI=1S/C24H24N2O4/c1-3-16-12-23(28)30-21-11-15(2)10-20(24(16)21)29-14-22(27)25-9-8-17-13-26-19-7-5-4-6-18(17)19/h4-7,10-13,26H,3,8-9,14H2,1-2H3,(H,25,27)
• InChIKey: YFIODLXSZIFNEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy]-N-[2-(1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164269072
• PubChem CID: 4966727

理论计算性质

• Acid pKa: 15.034284
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.889686
• LogD (pH = 7.4): 3.889686
• Log P: 3.889686
• 摩尔折射率: 115.1936 cm^3
• 极化性: 45.193886 Å^3
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 7
• 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