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

• ChemBase ID: 730217
• Molecular Formular: C14H16FN3OS
• Molecular Mass: 293.3597432
• Monoisotopic Mass: 293.09981137
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CCSCC1
• Canonical SMILES: Fc1cccc(c1)Cc1noc(n1)CN1CCSCC1
• InChI: InChI=1S/C14H16FN3OS/c15-12-3-1-2-11(8-12)9-13-16-14(19-17-13)10-18-4-6-20-7-5-18/h1-3,8H,4-7,9-10H2
• InChIKey: JCMWPFUNRTUAHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9921511
• LogD (pH = 7.4): 2.6486058
• Log P: 2.6686444
• Molar Refractivity: 79.4666 cm^3
• Polarizability: 29.545273 Å^3
• Polar Surface Area: 42.16 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 2.19
• LOG S: -2.33
• Polar Surface Area: 42.16 Å^2