2-(methylsulfanyl)-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyridine

• ChemBase ID: 716113
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: n1c(c2c(nccc2)SC)onc1C1COCC1
• Canonical SMILES: CSc1ncccc1c1onc(n1)C1COCC1
• InChI: InChI=1S/C12H13N3O2S/c1-18-12-9(3-2-5-13-12)11-14-10(15-17-11)8-4-6-16-7-8/h2-3,5,8H,4,6-7H2,1H3
• InChIKey: SXUIZHAUHOTCQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyridine
• IUPAC Traditional name: 2-(methylsulfanyl)-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyridine
• Synonyms: 2-(methylthio)-3-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4368763
• LogD (pH = 7.4): 2.4371223
• Log P: 2.4371254
• Molar Refractivity: 81.3113 cm^3
• Polarizability: 26.999119 Å^3
• Polar Surface Area: 61.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.84
• LOG S: -2.69
• Polar Surface Area: 61.04 Å^2
• Rotatable Bonds: 3