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

• ChemBase ID: 574806
• Molecular Formular: C15H16F3N3OS
• Molecular Mass: 343.3672496
• Monoisotopic Mass: 343.09661781
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CCSCC1
• Canonical SMILES: FC(c1cccc(c1)Cc1noc(n1)CN1CCSCC1)(F)F
• InChI: InChI=1S/C15H16F3N3OS/c16-15(17,18)12-3-1-2-11(8-12)9-13-19-14(22-20-13)10-21-4-6-23-7-5-21/h1-3,8H,4-7,9-10H2
• InChIKey: RUCCGBVCHCYSHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7184184
• LogD (pH = 7.4): 3.3796666
• Log P: 3.3999977
• Molar Refractivity: 85.2239 cm^3
• Polarizability: 30.984076 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.93
• LOG S: -3.49
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4