1-methyl-4-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}piperazin-2-one

• ChemBase ID: 394904
• Molecular Formular: C17H16F3N3O4
• Molecular Mass: 383.3218496
• Monoisotopic Mass: 383.10929067
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N1CC(=O)N(CC1)C
• Canonical SMILES: O=C1CN(CCN1C)C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H16F3N3O4/c1-22-5-6-23(8-15(22)24)16(25)13-9-27-14(21-13)10-26-12-4-2-3-11(7-12)17(18,19)20/h2-4,7,9H,5-6,8,10H2,1H3
• InChIKey: VHMZCKWGKUPVFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.483284
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0636647
• LogD (pH = 7.4): 1.0636647
• Log P: 1.0636647
• Molar Refractivity: 87.3749 cm^3
• Polarizability: 32.33003 Å^3
• Polar Surface Area: 75.88 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: -0.37
• LOG S: -2.99
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 4