1-(propan-2-yl)-4-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}piperazine

• ChemBase ID: 640944
• Molecular Formular: C19H22F3N3O3
• Molecular Mass: 397.3914896
• Monoisotopic Mass: 397.16132624
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H22F3N3O3/c1-13(2)24-6-8-25(9-7-24)18(26)16-11-28-17(23-16)12-27-15-5-3-4-14(10-15)19(20,21)22/h3-5,10-11,13H,6-9,12H2,1-2H3
• InChIKey: RARJOOVQMBDFLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.204487
• LogD (pH = 7.4): 2.5846741
• Log P: 2.7372992
• Molar Refractivity: 96.8612 cm^3
• Polarizability: 36.124268 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.06
• LOG S: -3.15
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4