5-(4-chloro-2,6-dimethoxyphenyl)-1-methyl-1H-imidazole

• ChemBase ID: 514765
• Molecular Formular: C12H13ClN2O2
• Molecular Mass: 252.69682
• Monoisotopic Mass: 252.06655535
• SMILES: c1(c2n(cnc2)C)c(cc(cc1OC)Cl)OC
• Canonical SMILES: COc1cc(Cl)cc(c1c1cncn1C)OC
• InChI: InChI=1S/C12H13ClN2O2/c1-15-7-14-6-9(15)12-10(16-2)4-8(13)5-11(12)17-3/h4-7H,1-3H3
• InChIKey: YJYVRLMCKZSMMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chloro-2,6-dimethoxyphenyl)-1-methyl-1H-imidazole
• IUPAC Traditional name: 5-(4-chloro-2,6-dimethoxyphenyl)-1-methylimidazole
• Synonyms: 5-(4-chloro-2,6-dimethoxyphenyl)-1-methyl-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5674341
• LogD (pH = 7.4): 1.9213022
• Log P: 1.9343805
• Molar Refractivity: 66.6544 cm^3
• Polarizability: 26.75461 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.73
• LOG S: -3.38
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 3