5-[2-(benzylsulfanyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase ID: 514575
• Molecular Formular: C15H18N2O2S
• Molecular Mass: 290.38062
• Monoisotopic Mass: 290.10889883
• SMILES: n1c(noc1CCSCc1ccccc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)CCSCc1ccccc1
• InChI: InChI=1S/C15H18N2O2S/c1-2-4-12(5-3-1)11-20-9-7-14-16-15(17-19-14)13-6-8-18-10-13/h1-5,13H,6-11H2
• InChIKey: IPMWAUBFBYHZEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(benzylsulfanyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-[2-(benzylsulfanyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• Synonyms: 5-[2-(benzylthio)ethyl]-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1266677
• LogD (pH = 7.4): 3.1266677
• Log P: 3.1266677
• Molar Refractivity: 81.4779 cm^3
• Polarizability: 30.793173 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.18
• LOG S: -3.18
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 6