(3-{5-[(pyridin-4-ylsulfanyl)methyl]-1,2,4-oxadiazol-3-yl}phenyl)methanol

• ChemBase ID: 350496
• Molecular Formular: C15H13N3O2S
• Molecular Mass: 299.34762
• Monoisotopic Mass: 299.07284767
• SMILES: n1c(noc1CSc1ccncc1)c1cc(CO)ccc1
• Canonical SMILES: OCc1cccc(c1)c1noc(n1)CSc1ccncc1
• InChI: InChI=1S/C15H13N3O2S/c19-9-11-2-1-3-12(8-11)15-17-14(20-18-15)10-21-13-4-6-16-7-5-13/h1-8,19H,9-10H2
• InChIKey: UHSWTVDYDYALQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{5-[(pyridin-4-ylsulfanyl)methyl]-1,2,4-oxadiazol-3-yl}phenyl)methanol
• IUPAC Traditional name: (3-{5-[(pyridin-4-ylsulfanyl)methyl]-1,2,4-oxadiazol-3-yl}phenyl)methanol
• Synonyms: (3-{5-[(4-pyridinylthio)methyl]-1,2,4-oxadiazol-3-yl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.814157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2558308
• LogD (pH = 7.4): 2.3584783
• Log P: 2.3600016
• Molar Refractivity: 93.5903 cm^3
• Polarizability: 31.750937 Å^3
• Polar Surface Area: 72.04 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: 1.36
• LOG S: -2.55
• Polar Surface Area: 72.04 Å^2
• Rotatable Bonds: 5