3-{[2-(3-methyl-1-benzofuran-2-yl)-1H-imidazol-1-yl]methyl}pyridine

• ChemBase ID: 338670
• Molecular Formular: C18H15N3O
• Molecular Mass: 289.3312
• Monoisotopic Mass: 289.12151212
• SMILES: c1(c2n(Cc3cnccc3)ccn2)oc2c(c1C)cccc2
• Canonical SMILES: Cc1c2ccccc2oc1c1nccn1Cc1cccnc1
• InChI: InChI=1S/C18H15N3O/c1-13-15-6-2-3-7-16(15)22-17(13)18-20-9-10-21(18)12-14-5-4-8-19-11-14/h2-11H,12H2,1H3
• InChIKey: RWBJNRRALWDMKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9533906
• LogD (pH = 7.4): 3.1986847
• Log P: 3.2025688
• Molar Refractivity: 95.2266 cm^3
• Polarizability: 34.06871 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: 2.33
• LOG S: -2.0
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 3