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

• ChemBase ID: 726449
• Molecular Formular: C20H20F3N5O
• Molecular Mass: 403.4009096
• Monoisotopic Mass: 403.16199495
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1CCN(c2nccnc2)CC1
• Canonical SMILES: FC(c1ccc(cc1)c1nc(c(o1)C)CN1CCN(CC1)c1nccnc1)(F)F
• InChI: InChI=1S/C20H20F3N5O/c1-14-17(13-27-8-10-28(11-9-27)18-12-24-6-7-25-18)26-19(29-14)15-2-4-16(5-3-15)20(21,22)23/h2-7,12H,8-11,13H2,1H3
• InChIKey: ZTSUBZBMRJIWIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9285343
• LogD (pH = 7.4): 2.889769
• Log P: 2.9375384
• Molar Refractivity: 113.5612 cm^3
• Polarizability: 38.32993 Å^3
• Polar Surface Area: 58.29 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: 2.51
• LOG S: -4.59
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 4