1-[(3,4-dimethylphenyl)methyl]-4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperazin-2-one

• ChemBase ID: 866132
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: n1c(noc1c1ccccc1)N1CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=C1CN(CCN1Cc1ccc(c(c1)C)C)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-15-8-9-17(12-16(15)2)13-24-10-11-25(14-19(24)26)21-22-20(27-23-21)18-6-4-3-5-7-18/h3-9,12H,10-11,13-14H2,1-2H3
• InChIKey: FEOPRLZDEQHHJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dimethylphenyl)methyl]-4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperazin-2-one
• IUPAC Traditional name: 1-[(3,4-dimethylphenyl)methyl]-4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperazin-2-one
• Synonyms: 1-(3,4-dimethylbenzyl)-4-(5-phenyl-1,2,4-oxadiazol-3-yl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.406034
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1610546
• LogD (pH = 7.4): 4.1610556
• Log P: 4.1610556
• Molar Refractivity: 116.5765 cm^3
• Polarizability: 39.654316 Å^3
• Polar Surface Area: 62.47 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: 3.12
• LOG S: -4.51
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4