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

• ChemBase ID: 691197
• Molecular Formular: C21H16N4O3
• Molecular Mass: 372.37674
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-oxo-4-(5-phenyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]benzonitrile
• IUPAC Traditional name: 4-[2-oxo-4-(5-phenyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]benzonitrile
• Synonyms: 4-{2-oxo-4-[(5-phenyl-3-isoxazolyl)carbonyl]-1-piperazinyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.288102
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.049783
• LogD (pH = 7.4): 2.049783
• Log P: 2.049783
• Molar Refractivity: 102.2439 cm^3
• Polarizability: 39.367836 Å^3
• Polar Surface Area: 90.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.82
• LOG S: -2.88
• Polar Surface Area: 90.44 Å^2
• Rotatable Bonds: 3