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

• ChemBase编号: 226327
• 分子式: C18H18N2O5
• 平均质量: 342.34592
• 单一同位素质量: 342.12157169
• SMILES: c1c(occ(c1=O)OC)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1occ(c(=O)c1)OC)c[nH]2
• InChI: InChI=1S/C18H18N2O5/c1-23-12-3-4-14-13(7-12)11(9-20-14)5-6-19-18(22)16-8-15(21)17(24-2)10-25-16/h3-4,7-10,20H,5-6H2,1-2H3,(H,19,22)
• InChIKey: JCLNFOULOTVYGH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282237
• PubChem CID: 57983268

理论计算性质

• Acid pKa: 14.683652
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4557672
• LogD (pH = 7.4): 1.4557676
• Log P: 1.4557676
• 摩尔折射率: 93.5956 cm^3
• 极化性: 36.078915 Å^3
• 极化表面积: 89.65 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