4-[1-(2-phenoxyethyl)-1H-imidazol-2-yl]benzonitrile

• ChemBase ID: 341871
• Molecular Formular: C18H15N3O
• Molecular Mass: 289.3312
• Monoisotopic Mass: 289.12151212
• SMILES: c1(n(ccn1)CCOc1ccccc1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)c1nccn1CCOc1ccccc1
• InChI: InChI=1S/C18H15N3O/c19-14-15-6-8-16(9-7-15)18-20-10-11-21(18)12-13-22-17-4-2-1-3-5-17/h1-11H,12-13H2
• InChIKey: DUPWQOLQWSAVHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-phenoxyethyl)-1H-imidazol-2-yl]benzonitrile
• IUPAC Traditional name: 4-[1-(2-phenoxyethyl)imidazol-2-yl]benzonitrile
• Synonyms: 4-[1-(2-phenoxyethyl)-1H-imidazol-2-yl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0280406
• LogD (pH = 7.4): 3.5836656
• Log P: 3.6033678
• Molar Refractivity: 95.2849 cm^3
• Polarizability: 33.132187 Å^3
• Polar Surface Area: 50.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.07
• LOG S: -4.2
• Polar Surface Area: 50.84 Å^2
• Rotatable Bonds: 5