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

• ChemBase ID: 569104
• Molecular Formular: C17H18F3N3O2
• Molecular Mass: 353.3389296
• Monoisotopic Mass: 353.13511149
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1C(C(=O)NCC1)C
• Canonical SMILES: O=C1NCCN(C1C)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O2/c1-10-15(24)21-6-7-23(10)9-14-11(2)25-16(22-14)12-4-3-5-13(8-12)17(18,19)20/h3-5,8,10H,6-7,9H2,1-2H3,(H,21,24)
• InChIKey: HBSXTFKPKIKNEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.705214
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0980728
• LogD (pH = 7.4): 2.3282514
• Log P: 2.3321419
• Molar Refractivity: 96.3413 cm^3
• Polarizability: 32.4986 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -3.42
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 3