2-{[2-(furan-3-yl)-1H-imidazol-1-yl]methyl}-3-methylpyridine

• ChemBase ID: 414700
• Molecular Formular: C14H13N3O
• Molecular Mass: 239.27252
• Monoisotopic Mass: 239.10586205
• SMILES: c1(n(Cc2ncccc2C)ccn1)c1cocc1
• Canonical SMILES: Cc1cccnc1Cn1ccnc1c1ccoc1
• InChI: InChI=1S/C14H13N3O/c1-11-3-2-5-15-13(11)9-17-7-6-16-14(17)12-4-8-18-10-12/h2-8,10H,9H2,1H3
• InChIKey: RURMANCYRSWULT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(furan-3-yl)-1H-imidazol-1-yl]methyl}-3-methylpyridine
• IUPAC Traditional name: 2-{[2-(furan-3-yl)imidazol-1-yl]methyl}-3-methylpyridine
• Synonyms: 2-{[2-(3-furyl)-1H-imidazol-1-yl]methyl}-3-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7030177
• LogD (pH = 7.4): 2.331336
• Log P: 2.3451617
• Molar Refractivity: 78.4992 cm^3
• Polarizability: 26.500961 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.41
• LOG S: -0.85
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 3