2-chloro-5-(3-ethoxyphenyl)pyrazine

• ChemBase ID: 740755
• Molecular Formular: C12H11ClN2O
• Molecular Mass: 234.68154
• Monoisotopic Mass: 234.05599066
• SMILES: n1c(c2cc(OCC)ccc2)cnc(c1)Cl
• Canonical SMILES: CCOc1cccc(c1)c1cnc(cn1)Cl
• InChI: InChI=1S/C12H11ClN2O/c1-2-16-10-5-3-4-9(6-10)11-7-15-12(13)8-14-11/h3-8H,2H2,1H3
• InChIKey: YTFNSNSBYXKAQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(3-ethoxyphenyl)pyrazine
• IUPAC Traditional name: 2-chloro-5-(3-ethoxyphenyl)pyrazine
• Synonyms: 2-chloro-5-(3-ethoxyphenyl)pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.594335
• LogD (pH = 7.4): 2.594335
• Log P: 2.594335
• Molar Refractivity: 63.5863 cm^3
• Polarizability: 25.788195 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.02
• LOG S: -3.49
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3