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

• ChemBase ID: 711417
• Molecular Formular: C23H24FN3O3
• Molecular Mass: 409.4533632
• Monoisotopic Mass: 409.18016986
• SMILES: n1c(c(oc1c1cc(F)ccc1)C)CN1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)F
• InChI: InChI=1S/C23H24FN3O3/c1-16-21(25-22(30-16)17-5-3-7-19(24)13-17)15-26-9-11-27(12-10-26)23(28)18-6-4-8-20(14-18)29-2/h3-8,13-14H,9-12,15H2,1-2H3
• InChIKey: HPNVZIPQQIFPFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6391518
• LogD (pH = 7.4): 3.0661862
• Log P: 3.0755565
• Molar Refractivity: 122.7106 cm^3
• Polarizability: 42.96043 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.43
• LOG S: -3.77
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4