2-[2-(3-methylbutoxy)phenyl]-1H-imidazole

• ChemBase ID: 664875
• Molecular Formular: C14H18N2O
• Molecular Mass: 230.30552
• Monoisotopic Mass: 230.14191321
• SMILES: c1(c2c(OCCC(C)C)cccc2)ncc[nH]1
• Canonical SMILES: CC(CCOc1ccccc1c1ncc[nH]1)C
• InChI: InChI=1S/C14H18N2O/c1-11(2)7-10-17-13-6-4-3-5-12(13)14-15-8-9-16-14/h3-6,8-9,11H,7,10H2,1-2H3,(H,15,16)
• InChIKey: RBTCRDLGIGDJIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-methylbutoxy)phenyl]-1H-imidazole
• IUPAC Traditional name: 2-[2-(3-methylbutoxy)phenyl]-1H-imidazole
• Synonyms: 2-[2-(3-methylbutoxy)phenyl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.319698
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8069634
• LogD (pH = 7.4): 3.3166974
• Log P: 3.332793
• Molar Refractivity: 78.9998 cm^3
• Polarizability: 27.318993 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.55
• LOG S: -3.91
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 5