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

• ChemBase ID: 400045
• Molecular Formular: C22H24ClN3O
• Molecular Mass: 381.89846
• Monoisotopic Mass: 381.16079008
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN1CCN(c2c(C)cccc2)CC1
• Canonical SMILES: Clc1ccc(cc1)c1oc(c(n1)CN1CCN(CC1)c1ccccc1C)C
• InChI: InChI=1S/C22H24ClN3O/c1-16-5-3-4-6-21(16)26-13-11-25(12-14-26)15-20-17(2)27-22(24-20)18-7-9-19(23)10-8-18/h3-10H,11-15H2,1-2H3
• InChIKey: CNHJNJWSIJFHNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5287757
• LogD (pH = 7.4): 4.8783755
• Log P: 5.0180435
• Molar Refractivity: 121.4338 cm^3
• Polarizability: 42.720505 Å^3
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.54
• LOG S: -5.49
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 4