2-{2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}pyrazine

• ChemBase ID: 360697
• Molecular Formular: C14H11FN4O
• Molecular Mass: 270.2617432
• Monoisotopic Mass: 270.09168921
• SMILES: n1c(noc1CCc1nccnc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc(n1)CCc1cnccn1
• InChI: InChI=1S/C14H11FN4O/c15-11-3-1-2-10(8-11)14-18-13(20-19-14)5-4-12-9-16-6-7-17-12/h1-3,6-9H,4-5H2
• InChIKey: XMXQPIWALCFZPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}pyrazine
• IUPAC Traditional name: 2-{2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}pyrazine
• Synonyms: 2-{2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1924071
• LogD (pH = 7.4): 2.1924236
• Log P: 2.1924238
• Molar Refractivity: 81.3276 cm^3
• Polarizability: 26.734856 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.5
• LOG S: -2.45
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 4