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

• ChemBase ID: 853496
• Molecular Formular: C19H18N2O4S
• Molecular Mass: 370.42222
• Monoisotopic Mass: 370.09872807
• SMILES: S(=O)(=O)(c1c(c2nc(no2)C2COCC2)cccc1)Cc1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1c1onc(n1)C1COCC1)Cc1ccccc1
• InChI: InChI=1S/C19H18N2O4S/c22-26(23,13-14-6-2-1-3-7-14)17-9-5-4-8-16(17)19-20-18(21-25-19)15-10-11-24-12-15/h1-9,15H,10-13H2
• InChIKey: LXZUXBPCICJKMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.346968
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0834029
• LogD (pH = 7.4): 3.083403
• Log P: 3.083403
• Molar Refractivity: 108.929 cm^3
• Polarizability: 38.5577 Å^3
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.87
• LOG S: -3.5
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 5