2-[2-(3-methoxyphenoxy)ethyl]pyridine-4-carbonitrile

• ChemBase ID: 854148
• Molecular Formular: C15H14N2O2
• Molecular Mass: 254.28386
• Monoisotopic Mass: 254.1055277
• SMILES: N#Cc1cc(ncc1)CCOc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCCc1nccc(c1)C#N
• InChI: InChI=1S/C15H14N2O2/c1-18-14-3-2-4-15(10-14)19-8-6-13-9-12(11-16)5-7-17-13/h2-5,7,9-10H,6,8H2,1H3
• InChIKey: CUEAIEPFIZLAMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-methoxyphenoxy)ethyl]pyridine-4-carbonitrile
• IUPAC Traditional name: 2-[2-(3-methoxyphenoxy)ethyl]pyridine-4-carbonitrile
• Synonyms: 2-[2-(3-methoxyphenoxy)ethyl]isonicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3392704
• LogD (pH = 7.4): 2.3392847
• Log P: 2.339285
• Molar Refractivity: 71.3389 cm^3
• Polarizability: 27.652906 Å^3
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.0
• LOG S: -3.03
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 5