2-methyl-4-[2-(propan-2-yloxy)phenyl]-1H-imidazole

• ChemBase ID: 700133
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: c1(nc([nH]c1)C)c1c(OC(C)C)cccc1
• Canonical SMILES: CC(Oc1ccccc1c1c[nH]c(n1)C)C
• InChI: InChI=1S/C13H16N2O/c1-9(2)16-13-7-5-4-6-11(13)12-8-14-10(3)15-12/h4-9H,1-3H3,(H,14,15)
• InChIKey: JIYWQRKNDBMXFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-[2-(propan-2-yloxy)phenyl]-1H-imidazole
• IUPAC Traditional name: 4-(2-isopropoxyphenyl)-2-methyl-1H-imidazole
• Synonyms: 4-(2-isopropoxyphenyl)-2-methyl-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.788578
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7609439
• LogD (pH = 7.4): 2.5860105
• Log P: 2.626628
• Molar Refractivity: 63.8483 cm^3
• Polarizability: 26.100609 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.64
• LOG S: -3.03
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3