3-benzyl-4-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one

• ChemBase ID: 322800
• Molecular Formular: C22H22ClN3O2
• Molecular Mass: 395.88198
• Monoisotopic Mass: 395.14005464
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)NCC1)Cc1ccccc1)c1c(Cl)cccc1
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C22H22ClN3O2/c1-15-19(25-22(28-15)17-9-5-6-10-18(17)23)14-26-12-11-24-21(27)20(26)13-16-7-3-2-4-8-16/h2-10,20H,11-14H2,1H3,(H,24,27)
• InChIKey: FALPQWJJINHIKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• IUPAC Traditional name: 3-benzyl-4-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• Synonyms: 3-benzyl-4-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.281711
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1308055
• LogD (pH = 7.4): 3.6993992
• Log P: 3.7146645
• Molar Refractivity: 119.7914 cm^3
• Polarizability: 42.875782 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.95
• LOG S: -2.74
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5