3-[2-(benzyloxy)phenyl]pyrazine-2-carbonitrile

• ChemBase ID: 630489
• Molecular Formular: C18H13N3O
• Molecular Mass: 287.31532
• Monoisotopic Mass: 287.10586205
• SMILES: c1(c2c(OCc3ccccc3)cccc2)c(C#N)nccn1
• Canonical SMILES: N#Cc1nccnc1c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C18H13N3O/c19-12-16-18(21-11-10-20-16)15-8-4-5-9-17(15)22-13-14-6-2-1-3-7-14/h1-11H,13H2
• InChIKey: HJIYKLBQAHJXDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(benzyloxy)phenyl]pyrazine-2-carbonitrile
• IUPAC Traditional name: 3-[2-(benzyloxy)phenyl]pyrazine-2-carbonitrile
• Synonyms: 3-[2-(benzyloxy)phenyl]pyrazine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.379725
• LogD (pH = 7.4): 3.379725
• Log P: 3.379725
• Molar Refractivity: 82.9338 cm^3
• Polarizability: 33.487408 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.76
• LOG S: -3.92
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 4