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

• ChemBase ID: 333722
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: c1(c2ncc[nH]2)c(OC(CC)C)c(OC)ccc1
• Canonical SMILES: CCC(Oc1c(OC)cccc1c1[nH]ccn1)C
• InChI: InChI=1S/C14H18N2O2/c1-4-10(2)18-13-11(14-15-8-9-16-14)6-5-7-12(13)17-3/h5-10H,4H2,1-3H3,(H,15,16)
• InChIKey: NSTRPSKNINTAPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.25139
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3578537
• LogD (pH = 7.4): 2.8454974
• Log P: 2.8601089
• Molar Refractivity: 80.7322 cm^3
• Polarizability: 27.974936 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: 3.09
• LOG S: -3.64
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 5