N-benzyl-2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 551999
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)Cc1ccccc1)NCc1ccccc1
• InChI: InChI=1S/C23H26N4O2/c28-23(24-15-19-7-3-1-4-8-19)21-18-29-22(25-21)17-27-13-11-26(12-14-27)16-20-9-5-2-6-10-20/h1-10,18H,11-17H2,(H,24,28)
• InChIKey: WKVDLWUVSSKRJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-benzyl-2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazole-4-carboxamide
• Synonyms: N-benzyl-2-[(4-benzyl-1-piperazinyl)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.217936
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5614779
• LogD (pH = 7.4): 2.248889
• Log P: 2.6859329
• Molar Refractivity: 113.5155 cm^3
• Polarizability: 43.545547 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.63
• LOG S: -2.93
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 7