2-(3-chloro-4-ethoxyphenyl)-1-[2-(1H-imidazol-1-yl)ethyl]-1H-imidazole

• ChemBase ID: 566311
• Molecular Formular: C16H17ClN4O
• Molecular Mass: 316.78538
• Monoisotopic Mass: 316.10908886
• SMILES: c1(n(ccn1)CCn1cncc1)c1cc(c(cc1)OCC)Cl
• Canonical SMILES: CCOc1ccc(cc1Cl)c1nccn1CCn1cncc1
• InChI: InChI=1S/C16H17ClN4O/c1-2-22-15-4-3-13(11-14(15)17)16-19-6-8-21(16)10-9-20-7-5-18-12-20/h3-8,11-12H,2,9-10H2,1H3
• InChIKey: LJERTEHTMQXIMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-4-ethoxyphenyl)-1-[2-(1H-imidazol-1-yl)ethyl]-1H-imidazole
• IUPAC Traditional name: 2-(3-chloro-4-ethoxyphenyl)-1-[2-(imidazol-1-yl)ethyl]imidazole
• Synonyms: 2-(3-chloro-4-ethoxyphenyl)-1-[2-(1H-imidazol-1-yl)ethyl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6774675
• LogD (pH = 7.4): 2.7240484
• Log P: 2.8133304
• Molar Refractivity: 96.9682 cm^3
• Polarizability: 33.581356 Å^3
• Polar Surface Area: 44.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.83
• LOG S: -3.93
• Polar Surface Area: 44.87 Å^2
• Rotatable Bonds: 6