2-({4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}sulfanyl)ethan-1-ol

• ChemBase ID: 694248
• Molecular Formular: C14H16N2O3S
• Molecular Mass: 292.35344
• Monoisotopic Mass: 292.08816338
• SMILES: n1c(noc1c1ccc(SCCO)cc1)C1COCC1
• Canonical SMILES: OCCSc1ccc(cc1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C14H16N2O3S/c17-6-8-20-12-3-1-10(2-4-12)14-15-13(16-19-14)11-5-7-18-9-11/h1-4,11,17H,5-9H2
• InChIKey: JHOIMWUHKBYOMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}sulfanyl)ethan-1-ol
• IUPAC Traditional name: 2-({4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}sulfanyl)ethanol
• Synonyms: 2-({4-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}thio)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.482215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0919034
• LogD (pH = 7.4): 2.0919034
• Log P: 2.0919034
• Molar Refractivity: 89.6502 cm^3
• Polarizability: 30.327822 Å^3
• Polar Surface Area: 68.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.78
• LOG S: -2.85
• Polar Surface Area: 68.38 Å^2
• Rotatable Bonds: 5