N-[2-(1H-indol-3-yl)ethyl]-5-methoxy-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 223948
• 分子式: C17H16N2O4
• 平均质量: 312.31994
• 单一同位素质量: 312.111007
• SMILES: c1c(occ(c1=O)OC)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1coc(cc1=O)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H16N2O4/c1-22-16-10-23-15(8-14(16)20)17(21)18-7-6-11-9-19-13-5-3-2-4-12(11)13/h2-5,8-10,19H,6-7H2,1H3,(H,18,21)
• InChIKey: KHYCIORJAAKPLY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279858
• PubChem CID: 27378215

理论计算性质

• Acid pKa: 14.849056
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6134385
• LogD (pH = 7.4): 1.6134388
• Log P: 1.6134388
• 摩尔折射率: 87.1324 cm^3
• 极化性: 33.554157 Å^3
• 极化表面积: 80.42 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