4-{[5-(1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl}morpholine

• ChemBase ID: 723381
• Molecular Formular: C17H17F3N6O2
• Molecular Mass: 394.3510896
• Monoisotopic Mass: 394.13650847
• SMILES: c1(c2nc(no2)CN2CCOCC2)nnn(c1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)Cn1nnc(c1)c1onc(n1)CN1CCOCC1)(F)F
• InChI: InChI=1S/C17H17F3N6O2/c18-17(19,20)13-3-1-2-12(8-13)9-26-10-14(22-24-26)16-21-15(23-28-16)11-25-4-6-27-7-5-25/h1-3,8,10H,4-7,9,11H2
• InChIKey: ZUFQSOHZTIYGNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl}morpholine
• IUPAC Traditional name: 4-{[5-(1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl}morpholine
• Synonyms: 4-[(5-{1-[3-(trifluoromethyl)benzyl]-1H-1,2,3-triazol-4-yl}-1,2,4-oxadiazol-3-yl)methyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.7371447
• LogD (pH = 7.4): 2.784755
• Log P: 2.785397
• Molar Refractivity: 116.3783 cm^3
• Polarizability: 34.94356 Å^3
• Polar Surface Area: 82.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.63
• LOG S: -2.46
• Polar Surface Area: 82.1 Å^2
• Rotatable Bonds: 6