2-{2-[5-(pentan-2-yl)-4-phenyl-1H-imidazol-1-yl]ethoxy}ethan-1-ol

• ChemBase ID: 329838
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: n1c(c(n(c1)CCOCCO)C(CCC)C)c1ccccc1
• Canonical SMILES: CCCC(c1n(CCOCCO)cnc1c1ccccc1)C
• InChI: InChI=1S/C18H26N2O2/c1-3-7-15(2)18-17(16-8-5-4-6-9-16)19-14-20(18)10-12-22-13-11-21/h4-6,8-9,14-15,21H,3,7,10-13H2,1-2H3
• InChIKey: QPVXQLRRJZAIFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[5-(pentan-2-yl)-4-phenyl-1H-imidazol-1-yl]ethoxy}ethan-1-ol
• IUPAC Traditional name: 2-{2-[5-(pentan-2-yl)-4-phenylimidazol-1-yl]ethoxy}ethanol
• Synonyms: 2-{2-[5-(1-methylbutyl)-4-phenyl-1H-imidazol-1-yl]ethoxy}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.121206
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7803416
• LogD (pH = 7.4): 3.3310502
• Log P: 3.3506439
• Molar Refractivity: 89.3568 cm^3
• Polarizability: 35.84059 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.27
• LOG S: -4.2
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 9