5-(2-butoxy-4-fluorophenyl)-1-methyl-1H-imidazole

• ChemBase ID: 417396
• Molecular Formular: C14H17FN2O
• Molecular Mass: 248.2959832
• Monoisotopic Mass: 248.13249139
• SMILES: c1(c2c(cc(cc2)F)OCCCC)n(cnc1)C
• Canonical SMILES: CCCCOc1cc(F)ccc1c1cncn1C
• InChI: InChI=1S/C14H17FN2O/c1-3-4-7-18-14-8-11(15)5-6-12(14)13-9-16-10-17(13)2/h5-6,8-10H,3-4,7H2,1-2H3
• InChIKey: LVEUBRWZZFKMRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-butoxy-4-fluorophenyl)-1-methyl-1H-imidazole
• IUPAC Traditional name: 5-(2-butoxy-4-fluorophenyl)-1-methylimidazole
• Synonyms: 5-(2-butoxy-4-fluorophenyl)-1-methyl-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5167348
• LogD (pH = 7.4): 2.9317665
• Log P: 2.954608
• Molar Refractivity: 69.4764 cm^3
• Polarizability: 27.53529 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.73
• LOG S: -4.2
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 5