1-methyl-5-[4-(propan-2-yloxy)phenyl]-1H-imidazole

• ChemBase ID: 397941
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: c1(n(cnc1)C)c1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)c1cncn1C)C
• InChI: InChI=1S/C13H16N2O/c1-10(2)16-12-6-4-11(5-7-12)13-8-14-9-15(13)3/h4-10H,1-3H3
• InChIKey: CECHBCQGUFLGJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-[4-(propan-2-yloxy)phenyl]-1H-imidazole
• IUPAC Traditional name: 5-(4-isopropoxyphenyl)-1-methylimidazole
• Synonyms: 5-(4-isopropoxyphenyl)-1-methyl-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7685289
• LogD (pH = 7.4): 2.2219536
• Log P: 2.26139
• Molar Refractivity: 64.5538 cm^3
• Polarizability: 26.082226 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.94
• LOG S: -3.29
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3