3-[1-(2-ethoxyethyl)-4-phenyl-1H-imidazol-5-yl]benzonitrile

• ChemBase ID: 548212
• Molecular Formular: C20H19N3O
• Molecular Mass: 317.38436
• Monoisotopic Mass: 317.15281224
• SMILES: n1c(c(n(c1)CCOCC)c1cc(C#N)ccc1)c1ccccc1
• Canonical SMILES: CCOCCn1cnc(c1c1cccc(c1)C#N)c1ccccc1
• InChI: InChI=1S/C20H19N3O/c1-2-24-12-11-23-15-22-19(17-8-4-3-5-9-17)20(23)18-10-6-7-16(13-18)14-21/h3-10,13,15H,2,11-12H2,1H3
• InChIKey: ZDHMCRJZJBCPCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-ethoxyethyl)-4-phenyl-1H-imidazol-5-yl]benzonitrile
• IUPAC Traditional name: 3-[3-(2-ethoxyethyl)-5-phenylimidazol-4-yl]benzonitrile
• Synonyms: 3-[1-(2-ethoxyethyl)-4-phenyl-1H-imidazol-5-yl]benzonitrile

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.35
• LOG S: -4.64
• Polar Surface Area: 50.84 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 0
• LogD (pH = 5.5): 3.6134818
• LogD (pH = 7.4): 3.8405833
• Log P: 3.8446827
• Molar Refractivity: 95.2011 cm^3
• Polarizability: 38.95809 Å^3
• Polar Surface Area: 50.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3