1-[3-(1H-imidazol-2-yl)-2,4,6-trimethylphenyl]ethan-1-one

• ChemBase ID: 777387
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: c1(c(c2ncc[nH]2)c(cc(c1C(=O)C)C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1c1ncc[nH]1)C)C(=O)C
• InChI: InChI=1S/C14H16N2O/c1-8-7-9(2)13(14-15-5-6-16-14)10(3)12(8)11(4)17/h5-7H,1-4H3,(H,15,16)
• InChIKey: PWBSVEADZWIJMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-imidazol-2-yl)-2,4,6-trimethylphenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(1H-imidazol-2-yl)-2,4,6-trimethylphenyl]ethanone
• Synonyms: 1-[3-(1H-imidazol-2-yl)-2,4,6-trimethylphenyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.706234
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2832353
• LogD (pH = 7.4): 2.9450576
• Log P: 2.9774578
• Molar Refractivity: 79.6408 cm^3
• Polarizability: 26.446089 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.98
• LOG S: -3.41
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2