3-benzyl-4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-2-one

• ChemBase ID: 676961
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: N1(C(C(=O)NCC1)Cc1ccccc1)Cc1nc(oc1)C
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)Cc1coc(n1)C
• InChI: InChI=1S/C16H19N3O2/c1-12-18-14(11-21-12)10-19-8-7-17-16(20)15(19)9-13-5-3-2-4-6-13/h2-6,11,15H,7-10H2,1H3,(H,17,20)
• InChIKey: ONZXOEBJJBEFMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.83
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 0.28

JChem

• Molar Refractivity: 79.176 cm^3
• Polarizability: 30.719755 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.696058
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.75769836
• LogD (pH = 7.4): 1.0050783
• Log P: 1.009353