5-(4-methanesulfonylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase ID: 504003
• Molecular Formular: C13H14N2O4S
• Molecular Mass: 294.32626
• Monoisotopic Mass: 294.06742794
• SMILES: n1c(noc1c1ccc(S(=O)(=O)C)cc1)C1COCC1
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C13H14N2O4S/c1-20(16,17)11-4-2-9(3-5-11)13-14-12(15-19-13)10-6-7-18-8-10/h2-5,10H,6-8H2,1H3
• InChIKey: MCJFLIIXOBYSPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methanesulfonylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(4-methanesulfonylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• Synonyms: 5-[4-(methylsulfonyl)phenyl]-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.664318
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2435607
• LogD (pH = 7.4): 1.2435608
• Log P: 1.2435608
• Molar Refractivity: 84.3994 cm^3
• Polarizability: 29.008814 Å^3
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.47
• LOG S: -1.75
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 3