4-(3-methoxyphenyl)-2-methyl-1H-imidazole

• ChemBase ID: 585177
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: n1c(c[nH]c1C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1c[nH]c(n1)C
• InChI: InChI=1S/C11H12N2O/c1-8-12-7-11(13-8)9-4-3-5-10(6-9)14-2/h3-7H,1-2H3,(H,12,13)
• InChIKey: LSJZXTREJWBYFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methoxyphenyl)-2-methyl-1H-imidazole
• IUPAC Traditional name: 4-(3-methoxyphenyl)-2-methyl-1H-imidazole
• Synonyms: 4-(3-methoxyphenyl)-2-methyl-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.152931
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.929276
• LogD (pH = 7.4): 1.804472
• Log P: 1.8532449
• Molar Refractivity: 54.6809 cm^3
• Polarizability: 22.404024 Å^3
• Polar Surface Area: 37.91 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: 2.36
• LOG S: -2.59
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2