2-(5-chlorothiophen-2-yl)-1-[2-(propan-2-yloxy)ethyl]-1H-imidazole

• ChemBase ID: 520605
• Molecular Formular: C12H15ClN2OS
• Molecular Mass: 270.7783
• Monoisotopic Mass: 270.05936179
• SMILES: c1(c2sc(cc2)Cl)n(ccn1)CCOC(C)C
• Canonical SMILES: CC(OCCn1ccnc1c1ccc(s1)Cl)C
• InChI: InChI=1S/C12H15ClN2OS/c1-9(2)16-8-7-15-6-5-14-12(15)10-3-4-11(13)17-10/h3-6,9H,7-8H2,1-2H3
• InChIKey: CFLORVNDDHGOKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chlorothiophen-2-yl)-1-[2-(propan-2-yloxy)ethyl]-1H-imidazole
• IUPAC Traditional name: 2-(5-chlorothiophen-2-yl)-1-(2-isopropoxyethyl)imidazole
• Synonyms: 2-(5-chloro-2-thienyl)-1-(2-isopropoxyethyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1241663
• LogD (pH = 7.4): 3.3721948
• Log P: 3.3768182
• Molar Refractivity: 80.0766 cm^3
• Polarizability: 27.834589 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.84
• LOG S: -3.6
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 5