N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[(6-methyl-4-oxo-4H-pyran-3-yl)oxy]acetamide

• ChemBase编号: 226331
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: c1(c(=O)cc(oc1)C)OCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)COc1coc(cc1=O)C)c[nH]2
• InChI: InChI=1S/C19H20N2O5/c1-12-7-17(22)18(10-25-12)26-11-19(23)20-6-5-13-9-21-16-4-3-14(24-2)8-15(13)16/h3-4,7-10,21H,5-6,11H2,1-2H3,(H,20,23)
• InChIKey: LANGPFAXGZHXKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[(6-methyl-4-oxo-4H-pyran-3-yl)oxy]acetamide
• IUPAC传统名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[(6-methyl-4-oxopyran-3-yl)oxy]acetamide

登记号

• PubChem SID: 164282241
• PubChem CID: 71692276

理论计算性质

• Acid pKa: 15.041825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5081971
• LogD (pH = 7.4): 1.5081971
• Log P: 1.5081971
• 摩尔折射率: 98.194 cm^3
• 极化性: 37.91772 Å^3
• 极化表面积: 89.65 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