2-chloro-5-[3-(furan-2-ylmethanesulfonylmethyl)-1,2,4-oxadiazol-5-yl]pyridine

• ChemBase ID: 86386
• Molecular Formular: C13H10ClN3O4S
• Molecular Mass: 339.7542
• Monoisotopic Mass: 339.0080545
• SMILES: n1c(c2cnc(cc2)Cl)onc1CS(=O)(=O)Cc1ccco1
• Canonical SMILES: Clc1ccc(cn1)c1onc(n1)CS(=O)(=O)Cc1ccco1
• InChI: InChI=1S/C13H10ClN3O4S/c14-11-4-3-9(6-15-11)13-16-12(17-21-13)8-22(18,19)7-10-2-1-5-20-10/h1-6H,7-8H2
• InChIKey: JOOADRLCMSADFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[3-(furan-2-ylmethanesulfonylmethyl)-1,2,4-oxadiazol-5-yl]pyridine
• IUPAC Traditional name: 2-chloro-5-[3-(furan-2-ylmethanesulfonylmethyl)-1,2,4-oxadiazol-5-yl]pyridine
• Synonyms: 2-chloro-5-(3-{[(2-furylmethyl)sulphonyl]methyl}-1,2,4-oxadiazol-5-yl)pyridine

Database IDs

• MDL Number: MFCD02090284
• PubChem SID: 162073502
• PubChem CID: 2798682

CALCULATED PROPERTIES

• Acid pKa: 15.273714
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7655145
• LogD (pH = 7.4): 1.765515
• Log P: 1.765515
• Molar Refractivity: 90.3411 cm^3
• Polarizability: 31.23005 Å^3
• Polar Surface Area: 99.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true