2-{[2-(5-ethylfuran-2-yl)-1H-imidazol-1-yl]methyl}-1,3-benzoxazole

• ChemBase ID: 417670
• Molecular Formular: C17H15N3O2
• Molecular Mass: 293.3199
• Monoisotopic Mass: 293.11642674
• SMILES: c1(n(Cc2nc3c(o2)cccc3)ccn1)c1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)c1nccn1Cc1nc2c(o1)cccc2
• InChI: InChI=1S/C17H15N3O2/c1-2-12-7-8-15(21-12)17-18-9-10-20(17)11-16-19-13-5-3-4-6-14(13)22-16/h3-10H,2,11H2,1H3
• InChIKey: BIVINJPQRSAZNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(5-ethylfuran-2-yl)-1H-imidazol-1-yl]methyl}-1,3-benzoxazole
• IUPAC Traditional name: 2-{[2-(5-ethylfuran-2-yl)imidazol-1-yl]methyl}-1,3-benzoxazole
• Synonyms: 2-{[2-(5-ethyl-2-furyl)-1H-imidazol-1-yl]methyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9434085
• LogD (pH = 7.4): 3.0285852
• Log P: 3.0298116
• Molar Refractivity: 91.6804 cm^3
• Polarizability: 32.745785 Å^3
• Polar Surface Area: 56.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.03
• LOG S: -3.93
• Polar Surface Area: 56.99 Å^2
• Rotatable Bonds: 4