4-[2-oxo-4-(5-phenyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]benzonitrile

• ChemBase编号: 691197
• 分子式: C21H16N4O3
• 平均质量: 372.37674
• 单一同位素质量: 372.12224039
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CC(=O)N(CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C21H16N4O3/c22-13-15-6-8-17(9-7-15)25-11-10-24(14-20(25)26)21(27)18-12-19(28-23-18)16-4-2-1-3-5-16/h1-9,12H,10-11,14H2
• InChIKey: HLPXLLHMZWYXBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-oxo-4-(5-phenyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]benzonitrile
• IUPAC传统名: 4-[2-oxo-4-(5-phenyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]benzonitrile
• 别名: 4-{2-oxo-4-[(5-phenyl-3-isoxazolyl)carbonyl]-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.288102
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.049783
• LogD (pH = 7.4): 2.049783
• Log P: 2.049783
• 摩尔折射率: 102.2439 cm^3
• 极化性: 39.367836 Å^3
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.88
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 3