5-cyano-N,4-dimethyl-6-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 371081
• 分子式: C19H16N4O3
• 平均质量: 348.35534
• 单一同位素质量: 348.12224039
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H16N4O3/c1-12-15(9-20)18(24)21-10-16(12)19(25)23(2)11-14-8-17(22-26-14)13-6-4-3-5-7-13/h3-8,10H,11H2,1-2H3,(H,21,24)
• InChIKey: JROAPZAMTQEBOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyano-N,4-dimethyl-6-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-cyano-N,4-dimethyl-6-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-pyridine-3-carboxamide
• 别名: 5-cyano-N,4-dimethyl-6-oxo-N-[(3-phenyl-5-isoxazolyl)methyl]-1,6-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.0053506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.177825
• LogD (pH = 7.4): 0.7561283
• Log P: 1.1896405
• 摩尔折射率: 95.692 cm^3
• 极化性: 36.72605 Å^3
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.2
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 4