N,N-diethyl-6-oxo-1-phenyl-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 167324
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: c1ccccc1n1c(=O)ccc(c1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1ccc(=O)n(c1)c1ccccc1)CC
• InChI: InChI=1S/C16H18N2O2/c1-3-17(4-2)16(20)13-10-11-15(19)18(12-13)14-8-6-5-7-9-14/h5-12H,3-4H2,1-2H3
• InChIKey: FJJYGDCEVNJNMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-6-oxo-1-phenyl-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N,N-diethyl-6-oxo-1-phenylpyridine-3-carboxamide
• 别名: N,N-Diethyl-1,6-dihydro-6-oxo-1-phenyl-3-pyridinecarboxamide; 5-(N,N-Diethylcarboxamide)-1-phenylpyridin-2(1H)-one

登记号

• CAS号: 1076199-97-7
• PubChem SID: 162261457
• PubChem CID: 29978364

理论计算性质

• 极化性: 29.933243 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.68748
• LogD (pH = 7.4): 1.6875745
• Log P: 1.6875757
• 摩尔折射率: 79.8316 cm^3

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: Yellow Solid

安全信息

• 保存条件: Refrigerator