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

• ChemBase编号: 224040
• 分子式: C16H14N2O4
• 平均质量: 298.29336
• 单一同位素质量: 298.09535694
• SMILES: c1(c(occc1=O)C)OCC(=O)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc[nH]2)COc1c(=O)ccoc1C
• InChI: InChI=1S/C16H14N2O4/c1-10-16(14(19)5-7-21-10)22-9-15(20)18-12-2-3-13-11(8-12)4-6-17-13/h2-8,17H,9H2,1H3,(H,18,20)
• InChIKey: OXIDHOZNDZDEDA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279950
• PubChem CID: 49652687

理论计算性质

• Acid pKa: 12.49198
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6703025
• LogD (pH = 7.4): 1.670299
• Log P: 1.6703025
• 摩尔折射率: 83.9216 cm^3
• 极化性: 31.702915 Å^3
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 4
• 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