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

• ChemBase编号: 212679
• 分子式: C23H22N2O4
• 平均质量: 390.43178
• 单一同位素质量: 390.15795719
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NCCc1c[nH]c2c1cccc2)C)C
• Canonical SMILES: O=C(COc1cc(C)cc2c1c(C)cc(=O)o2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H22N2O4/c1-14-9-19(23-15(2)11-22(27)29-20(23)10-14)28-13-21(26)24-8-7-16-12-25-18-6-4-3-5-17(16)18/h3-6,9-12,25H,7-8,13H2,1-2H3,(H,24,26)
• InChIKey: ZDPKQLPBBMHHTO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268589
• PubChem CID: 4965580

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 14.995078
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4451175
• LogD (pH = 7.4): 3.4451175
• Log P: 3.4451175
• 摩尔折射率: 110.5926 cm^3
• 极化性: 43.35064 Å^3
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 6

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds