5-benzyl-4-(5-methyl-1,3-oxazole-4-carbonyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase ID: 664716
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: N1(C(=O)c2ncoc2C)C(CN(C(=O)C1)c1ccc(cc1)C)Cc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)N1CC(Cc2ccccc2)N(CC1=O)C(=O)c1ncoc1C
• InChI: InChI=1S/C23H23N3O3/c1-16-8-10-19(11-9-16)25-13-20(12-18-6-4-3-5-7-18)26(14-21(25)27)23(28)22-17(2)29-15-24-22/h3-11,15,20H,12-14H2,1-2H3
• InChIKey: JBVPIXFSXLGMMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.280536
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9896903
• LogD (pH = 7.4): 2.9896903
• Log P: 2.9896903
• Molar Refractivity: 110.0047 cm^3
• Polarizability: 41.54634 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: 2.17
• LOG S: -3.89
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 4