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

• ChemBase ID: 376329
• Molecular Formular: C19H20F3N3O3
• Molecular Mass: 395.3756096
• Monoisotopic Mass: 395.14567618
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N1CC2N(CC1)CCC2
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1)C(F)(F)F)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C19H20F3N3O3/c20-19(21,22)13-3-1-5-15(9-13)27-12-17-23-16(11-28-17)18(26)25-8-7-24-6-2-4-14(24)10-25/h1,3,5,9,11,14H,2,4,6-8,10,12H2
• InChIKey: NXZYKAAQRZIUOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole
• IUPAC Traditional name: 4-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole
• Synonyms: 2-[(2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazol-4-yl)carbonyl]octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.24332446
• LogD (pH = 7.4): 1.5303627
• Log P: 2.4294808
• Molar Refractivity: 94.905 cm^3
• Polarizability: 35.425625 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: 2.46
• LOG S: -3.04
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4