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

• ChemBase ID: 582554
• Molecular Formular: C22H28N6O2
• Molecular Mass: 408.49672
• Monoisotopic Mass: 408.22737417
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)NCCCn1nccc1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)Cc1ccccc1)NCCCn1cccn1
• InChI: InChI=1S/C22H28N6O2/c29-22(23-8-4-10-28-11-5-9-24-28)20-18-30-21(25-20)17-27-14-12-26(13-15-27)16-19-6-2-1-3-7-19/h1-3,5-7,9,11,18H,4,8,10,12-17H2,(H,23,29)
• InChIKey: LHUWWYMQGKLHGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.246007
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8736185
• LogD (pH = 7.4): 0.81393665
• Log P: 1.2510005
• Molar Refractivity: 126.7607 cm^3
• Polarizability: 44.043533 Å^3
• Polar Surface Area: 79.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.28
• LOG S: -2.81
• Polar Surface Area: 79.43 Å^2
• Rotatable Bonds: 9