2-(5-chloro-2-ethoxyphenyl)-1-(propan-2-yl)-1H-imidazole

• ChemBase ID: 367785
• Molecular Formular: C14H17ClN2O
• Molecular Mass: 264.75058
• Monoisotopic Mass: 264.10294085
• SMILES: c1(c2c(ccc(c2)Cl)OCC)n(ccn1)C(C)C
• Canonical SMILES: CCOc1ccc(cc1c1nccn1C(C)C)Cl
• InChI: InChI=1S/C14H17ClN2O/c1-4-18-13-6-5-11(15)9-12(13)14-16-7-8-17(14)10(2)3/h5-10H,4H2,1-3H3
• InChIKey: NVSRCTBEFGFHMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-2-ethoxyphenyl)-1-(propan-2-yl)-1H-imidazole
• IUPAC Traditional name: 2-(5-chloro-2-ethoxyphenyl)-1-isopropylimidazole
• Synonyms: 2-(5-chloro-2-ethoxyphenyl)-1-isopropyl-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2694955
• LogD (pH = 7.4): 3.6698718
• Log P: 3.6797864
• Molar Refractivity: 84.1951 cm^3
• Polarizability: 29.070288 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.53
• LOG S: -4.15
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 4