5-methyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase ID: 687488
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: N1(C(=O)Cc2onc(c2)C)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C18H21N3O3/c1-12-4-6-15(7-5-12)21-10-14(3)20(11-18(21)23)17(22)9-16-8-13(2)19-24-16/h4-8,14H,9-11H2,1-3H3
• InChIKey: QHMIPUSCOPWDGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.293986
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2021383
• LogD (pH = 7.4): 1.202143
• Log P: 1.2021431
• Molar Refractivity: 89.861 cm^3
• Polarizability: 34.020016 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.49
• LOG S: -2.86
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3