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

• ChemBase ID: 391076
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)Cc1ccccc1)NCCC1=CCCCC1
• InChI: InChI=1S/C24H32N4O2/c29-24(25-12-11-20-7-3-1-4-8-20)22-19-30-23(26-22)18-28-15-13-27(14-16-28)17-21-9-5-2-6-10-21/h2,5-7,9-10,19H,1,3-4,8,11-18H2,(H,25,29)
• InChIKey: DZDLSWDSFBPYGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.242609
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9122969
• LogD (pH = 7.4): 2.5997171
• Log P: 3.0367785
• Molar Refractivity: 120.1759 cm^3
• Polarizability: 45.873913 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.36
• LOG S: -3.7
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 8