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

• ChemBase ID: 595617
• Molecular Formular: C18H22F3N3O
• Molecular Mass: 353.3819896
• Monoisotopic Mass: 353.171497
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O/c1-3-23-7-9-24(10-8-23)12-16-13(2)25-17(22-16)14-5-4-6-15(11-14)18(19,20)21/h4-6,11H,3,7-10,12H2,1-2H3
• InChIKey: RNRWQDIAAZQUMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7445566
• LogD (pH = 7.4): 2.5121944
• Log P: 3.2441134
• Molar Refractivity: 101.8116 cm^3
• Polarizability: 34.545338 Å^3
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.11
• LOG S: -3.42
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 4