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

• ChemBase ID: 718422
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(C(=O)N2C(C(=O)NCC2)Cc2ccccc2)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCNC(=O)C1Cc1ccccc1
• InChI: InChI=1S/C18H21N3O3/c1-2-6-14-12-15(20-24-14)18(23)21-10-9-19-17(22)16(21)11-13-7-4-3-5-8-13/h3-5,7-8,12,16H,2,6,9-11H2,1H3,(H,19,22)
• InChIKey: AHANDVYPLFZINS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-(5-propyl-1,2-oxazole-3-carbonyl)piperazin-2-one
• IUPAC Traditional name: 3-benzyl-4-(5-propyl-1,2-oxazole-3-carbonyl)piperazin-2-one
• Synonyms: 3-benzyl-4-[(5-propyl-3-isoxazolyl)carbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.476488
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1365688
• LogD (pH = 7.4): 2.1365685
• Log P: 2.1365688
• Molar Refractivity: 90.2219 cm^3
• Polarizability: 33.909348 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.11
• LOG S: -2.8
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5