2-methoxy-4-(2-phenoxyethyl)pyridine-3-carbonitrile

• ChemBase ID: 689905
• Molecular Formular: C15H14N2O2
• Molecular Mass: 254.28386
• Monoisotopic Mass: 254.1055277
• SMILES: c1(c(nccc1CCOc1ccccc1)OC)C#N
• Canonical SMILES: N#Cc1c(CCOc2ccccc2)ccnc1OC
• InChI: InChI=1S/C15H14N2O2/c1-18-15-14(11-16)12(7-9-17-15)8-10-19-13-5-3-2-4-6-13/h2-7,9H,8,10H2,1H3
• InChIKey: RGURKHQGUAQCGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-(2-phenoxyethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-methoxy-4-(2-phenoxyethyl)pyridine-3-carbonitrile
• Synonyms: 2-methoxy-4-(2-phenoxyethyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9039173
• LogD (pH = 7.4): 2.903919
• Log P: 2.903919
• Molar Refractivity: 72.2302 cm^3
• Polarizability: 27.659685 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: 3.19
• LOG S: -4.04
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 5