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

• ChemBase ID: 749510
• Molecular Formular: C11H11ClN2O
• Molecular Mass: 222.67084
• Monoisotopic Mass: 222.05599066
• SMILES: n1c(c[nH]c1C)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)c1c[nH]c(n1)C
• InChI: InChI=1S/C11H11ClN2O/c1-7-13-6-10(14-7)8-3-4-11(15-2)9(12)5-8/h3-6H,1-2H3,(H,13,14)
• InChIKey: SBNFCKBMNAXKQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.279658
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5282835
• LogD (pH = 7.4): 2.4077344
• Log P: 2.4572897
• Molar Refractivity: 59.4857 cm^3
• Polarizability: 24.252295 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: 2.92
• LOG S: -3.32
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2