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

• ChemBase ID: 558503
• Molecular Formular: C22H23ClFN3O2
• Molecular Mass: 415.8883232
• Monoisotopic Mass: 415.14628289
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCN(CC1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C22H23ClFN3O2/c1-15-20(25-22(29-15)16-6-7-19(24)21(12-16)28-2)14-26-8-10-27(11-9-26)18-5-3-4-17(23)13-18/h3-7,12-13H,8-11,14H2,1-2H3
• InChIKey: PEVAOGUEJRKRNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1102571
• LogD (pH = 7.4): 4.378704
• Log P: 4.4896526
• Molar Refractivity: 123.0722 cm^3
• Polarizability: 43.134205 Å^3
• Polar Surface Area: 41.74 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: 4.24
• LOG S: -5.06
• Polar Surface Area: 41.74 Å^2
• Rotatable Bonds: 4