2-[4-(1H-imidazol-2-yl)phenoxymethyl]pyridine

• ChemBase ID: 558590
• Molecular Formular: C15H13N3O
• Molecular Mass: 251.28322
• Monoisotopic Mass: 251.10586205
• SMILES: c1(ncc[nH]1)c1ccc(OCc2ncccc2)cc1
• Canonical SMILES: c1ccc(nc1)COc1ccc(cc1)c1ncc[nH]1
• InChI: InChI=1S/C15H13N3O/c1-2-8-16-13(3-1)11-19-14-6-4-12(5-7-14)15-17-9-10-18-15/h1-10H,11H2,(H,17,18)
• InChIKey: KDPVYNJHTKSGKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-imidazol-2-yl)phenoxymethyl]pyridine
• IUPAC Traditional name: 2-[4-(1H-imidazol-2-yl)phenoxymethyl]pyridine
• Synonyms: 2-{[4-(1H-imidazol-2-yl)phenoxy]methyl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.736044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5931838
• LogD (pH = 7.4): 2.2754717
• Log P: 2.3101473
• Molar Refractivity: 82.5111 cm^3
• Polarizability: 28.626854 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.21
• LOG S: -1.62
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4