2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]pyrazine

• ChemBase ID: 765564
• Molecular Formular: C12H7ClN4O
• Molecular Mass: 258.66318
• Monoisotopic Mass: 258.03083854
• SMILES: n1c(noc1c1c(Cl)cccc1)c1nccnc1
• Canonical SMILES: Clc1ccccc1c1onc(n1)c1cnccn1
• InChI: InChI=1S/C12H7ClN4O/c13-9-4-2-1-3-8(9)12-16-11(17-18-12)10-7-14-5-6-15-10/h1-7H
• InChIKey: QJZXGGRIABFCLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6840856
• LogD (pH = 7.4): 2.6840858
• Log P: 2.6840858
• Molar Refractivity: 87.3058 cm^3
• Polarizability: 26.116846 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.99
• LOG S: -2.78
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 2