2-[4-(butan-2-yloxy)-3-chloro-5-methoxyphenyl]-1H-imidazole

• ChemBase ID: 315113
• Molecular Formular: C14H17ClN2O2
• Molecular Mass: 280.74998
• Monoisotopic Mass: 280.09785547
• SMILES: c1(c(cc(c2ncc[nH]2)cc1OC)Cl)OC(CC)C
• Canonical SMILES: CCC(Oc1c(Cl)cc(cc1OC)c1[nH]ccn1)C
• InChI: InChI=1S/C14H17ClN2O2/c1-4-9(2)19-13-11(15)7-10(8-12(13)18-3)14-16-5-6-17-14/h5-9H,4H2,1-3H3,(H,16,17)
• InChIKey: JXUFPJQGSOKBBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(butan-2-yloxy)-3-chloro-5-methoxyphenyl]-1H-imidazole
• IUPAC Traditional name: 2-[3-chloro-5-methoxy-4-(sec-butoxy)phenyl]-1H-imidazole
• Synonyms: 2-(4-sec-butoxy-3-chloro-5-methoxyphenyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.640452
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7973082
• LogD (pH = 7.4): 3.4353423
• Log P: 3.4641535
• Molar Refractivity: 85.537 cm^3
• Polarizability: 29.857948 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.51
• LOG S: -5.1
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 5