2-{[2-(4,5-dimethylfuran-2-yl)-1H-imidazol-1-yl]methyl}pyridine

• ChemBase ID: 336866
• Molecular Formular: C15H15N3O
• Molecular Mass: 253.2991
• Monoisotopic Mass: 253.12151212
• SMILES: c1(c2n(ccn2)Cc2ncccc2)oc(c(c1)C)C
• Canonical SMILES: Cc1oc(cc1C)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C15H15N3O/c1-11-9-14(19-12(11)2)15-17-7-8-18(15)10-13-5-3-4-6-16-13/h3-9H,10H2,1-2H3
• InChIKey: XJDWPEQLHYMWPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(4,5-dimethylfuran-2-yl)-1H-imidazol-1-yl]methyl}pyridine
• IUPAC Traditional name: 2-{[2-(4,5-dimethylfuran-2-yl)imidazol-1-yl]methyl}pyridine
• Synonyms: 2-{[2-(4,5-dimethyl-2-furyl)-1H-imidazol-1-yl]methyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2782187
• LogD (pH = 7.4): 2.462009
• Log P: 2.464724
• Molar Refractivity: 83.5264 cm^3
• Polarizability: 28.270021 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: 1.5
• LOG S: -1.03
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 3