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

• ChemBase ID: 697284
• Molecular Formular: C23H27N5O2
• Molecular Mass: 405.49278
• Monoisotopic Mass: 405.21647513
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)NCCc1ncccc1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)Cc1ccccc1)NCCc1ccccn1
• InChI: InChI=1S/C23H27N5O2/c29-23(25-11-9-20-8-4-5-10-24-20)21-18-30-22(26-21)17-28-14-12-27(13-15-28)16-19-6-2-1-3-7-19/h1-8,10,18H,9,11-17H2,(H,25,29)
• InChIKey: DYGURCZQSKEDMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.2417145
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.38173297
• LogD (pH = 7.4): 1.3490992
• Log P: 1.7867451
• Molar Refractivity: 115.5358 cm^3
• Polarizability: 44.48849 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.26
• LOG S: -2.96
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 8