2-[1-(2-methoxyphenyl)-1H-imidazol-2-yl]benzonitrile

• ChemBase ID: 621756
• Molecular Formular: C17H13N3O
• Molecular Mass: 275.30462
• Monoisotopic Mass: 275.10586205
• SMILES: n1(c(ncc1)c1c(C#N)cccc1)c1c(OC)cccc1
• Canonical SMILES: N#Cc1ccccc1c1nccn1c1ccccc1OC
• InChI: InChI=1S/C17H13N3O/c1-21-16-9-5-4-8-15(16)20-11-10-19-17(20)14-7-3-2-6-13(14)12-18/h2-11H,1H3
• InChIKey: IVAZJVUSVXKUHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-methoxyphenyl)-1H-imidazol-2-yl]benzonitrile
• IUPAC Traditional name: 2-[1-(2-methoxyphenyl)imidazol-2-yl]benzonitrile
• Synonyms: 2-[1-(2-methoxyphenyl)-1H-imidazol-2-yl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1673274
• LogD (pH = 7.4): 3.453892
• Log P: 3.4596055
• Molar Refractivity: 101.2928 cm^3
• Polarizability: 32.077785 Å^3
• Polar Surface Area: 50.84 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: 3.54
• LOG S: -4.5
• Polar Surface Area: 50.84 Å^2
• Rotatable Bonds: 3