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

• ChemBase ID: 550365
• Molecular Formular: C21H21Cl2N3O
• Molecular Mass: 402.31694
• Monoisotopic Mass: 401.10616767
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1ccc(cc1)c1nc(c(o1)C)CN1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C21H21Cl2N3O/c1-15-20(24-21(27-15)16-5-7-17(22)8-6-16)14-25-9-11-26(12-10-25)19-4-2-3-18(23)13-19/h2-8,13H,9-12,14H2,1H3
• InChIKey: OIOLIAALUCFTOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.704323
• LogD (pH = 7.4): 4.991673
• Log P: 5.1086664
• Molar Refractivity: 121.1974 cm^3
• Polarizability: 42.814274 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: 4.92
• LOG S: -5.62
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 4