2-[(1,6-dimethyl-4-oxo-1,4-dihydropyridin-3-yl)oxy]-N-(1H-indol-4-yl)acetamide

• ChemBase编号: 225971
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: c1(cn(c(cc1=O)C)C)OCC(=O)Nc1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C(Nc1cccc2c1cc[nH]2)COc1cn(C)c(cc1=O)C
• InChI: InChI=1S/C17H17N3O3/c1-11-8-15(21)16(9-20(11)2)23-10-17(22)19-14-5-3-4-13-12(14)6-7-18-13/h3-9,18H,10H2,1-2H3,(H,19,22)
• InChIKey: WGBMANSFYGKKQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,6-dimethyl-4-oxo-1,4-dihydropyridin-3-yl)oxy]-N-(1H-indol-4-yl)acetamide
• IUPAC传统名: 2-[(1,6-dimethyl-4-oxopyridin-3-yl)oxy]-N-(1H-indol-4-yl)acetamide

登记号

• PubChem SID: 164281881
• PubChem CID: 71691966

理论计算性质

• Acid pKa: 12.136922
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.735922
• LogD (pH = 7.4): 1.7359148
• Log P: 1.7359226
• 摩尔折射率: 90.8972 cm^3
• 极化性: 33.988808 Å^3
• 极化表面积: 74.43 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