1-[3-(propan-2-yloxy)phenyl]-1H-imidazole

• ChemBase ID: 370741
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: n1(c2cc(OC(C)C)ccc2)cncc1
• Canonical SMILES: CC(Oc1cccc(c1)n1ccnc1)C
• InChI: InChI=1S/C12H14N2O/c1-10(2)15-12-5-3-4-11(8-12)14-7-6-13-9-14/h3-10H,1-2H3
• InChIKey: CTDYZURRUVAXCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8769255
• LogD (pH = 7.4): 2.3196208
• Log P: 2.352122
• Molar Refractivity: 69.637 cm^3
• Polarizability: 23.630817 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: 2.76
• LOG S: -3.03
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3