3-{2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}quinoline

• ChemBase ID: 477754
• Molecular Formular: C20H17N3O
• Molecular Mass: 315.36848
• Monoisotopic Mass: 315.13716218
• SMILES: c1(c2c(OCCn3cncc3)cccc2)cc2c(nc1)cccc2
• Canonical SMILES: c1ncn(c1)CCOc1ccccc1c1cnc2c(c1)cccc2
• InChI: InChI=1S/C20H17N3O/c1-3-7-19-16(5-1)13-17(14-22-19)18-6-2-4-8-20(18)24-12-11-23-10-9-21-15-23/h1-10,13-15H,11-12H2
• InChIKey: OSXJLWXLWCEBLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}quinoline
• IUPAC Traditional name: 3-{2-[2-(imidazol-1-yl)ethoxy]phenyl}quinoline
• Synonyms: 3-{2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}quinoline

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 3.07
• LOG S: -4.12

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9857996
• LogD (pH = 7.4): 3.460906
• Log P: 3.5273814
• Molar Refractivity: 93.5192 cm^3
• Polarizability: 38.706165 Å^3
• Polar Surface Area: 39.94 Å^2