4-(5-ethyl-1,3-oxazole-4-carbonyl)-1-(2-phenylphenyl)piperazin-2-one

• ChemBase ID: 862783
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: c1(C(=O)N2CC(=O)N(c3c(c4ccccc4)cccc3)CC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCN(C(=O)C1)c1ccccc1c1ccccc1
• InChI: InChI=1S/C22H21N3O3/c1-2-19-21(23-15-28-19)22(27)24-12-13-25(20(26)14-24)18-11-7-6-10-17(18)16-8-4-3-5-9-16/h3-11,15H,2,12-14H2,1H3
• InChIKey: HJUJYYRSBZFYPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-ethyl-1,3-oxazole-4-carbonyl)-1-(2-phenylphenyl)piperazin-2-one
• IUPAC Traditional name: 4-(5-ethyl-1,3-oxazole-4-carbonyl)-1-(2-phenylphenyl)piperazin-2-one
• Synonyms: 1-(2-biphenylyl)-4-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.276923
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5731153
• LogD (pH = 7.4): 2.5731153
• Log P: 2.5731153
• Molar Refractivity: 105.5859 cm^3
• Polarizability: 41.12518 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.81
• LOG S: -3.48
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 4