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

• ChemBase ID: 662456
• Molecular Formular: C23H24ClN3O2
• Molecular Mass: 409.90856
• Monoisotopic Mass: 409.1557047
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)Cc1nc(oc1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H24ClN3O2/c1-16-3-5-18(6-4-16)13-27-12-11-26(15-22(27)28)14-21-17(2)29-23(25-21)19-7-9-20(24)10-8-19/h3-10H,11-15H2,1-2H3
• InChIKey: OTNSYLLIPNCLIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7519662
• LogD (pH = 7.4): 3.947974
• Log P: 3.9511445
• Molar Refractivity: 125.229 cm^3
• Polarizability: 44.62183 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.98
• LOG S: -4.05
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5