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

• ChemBase ID: 534233
• Molecular Formular: C16H15N3O2
• Molecular Mass: 281.3092
• Monoisotopic Mass: 281.11642674
• SMILES: n1c(noc1CCc1cnccc1)c1cc(CO)ccc1
• Canonical SMILES: OCc1cccc(c1)c1noc(n1)CCc1cccnc1
• InChI: InChI=1S/C16H15N3O2/c20-11-13-3-1-5-14(9-13)16-18-15(21-19-16)7-6-12-4-2-8-17-10-12/h1-5,8-10,20H,6-7,11H2
• InChIKey: XAAJLBMAAUMOBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.815305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.323455
• LogD (pH = 7.4): 2.5837114
• Log P: 2.588737
• Molar Refractivity: 90.5078 cm^3
• Polarizability: 30.389 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: 1.27
• LOG S: -1.04
• Polar Surface Area: 72.04 Å^2
• Rotatable Bonds: 5