2-(4,5-dimethylfuran-2-yl)-1-(prop-2-en-1-yl)-1H-imidazole

• ChemBase ID: 846986
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: c1(c2n(ccn2)CC=C)oc(c(c1)C)C
• Canonical SMILES: C=CCn1ccnc1c1oc(c(c1)C)C
• InChI: InChI=1S/C12H14N2O/c1-4-6-14-7-5-13-12(14)11-8-9(2)10(3)15-11/h4-5,7-8H,1,6H2,2-3H3
• InChIKey: BZTAAFZLNWWXCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dimethylfuran-2-yl)-1-(prop-2-en-1-yl)-1H-imidazole
• IUPAC Traditional name: 2-(4,5-dimethylfuran-2-yl)-1-(prop-2-en-1-yl)imidazole
• Synonyms: 1-allyl-2-(4,5-dimethyl-2-furyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5154576
• LogD (pH = 7.4): 2.606381
• Log P: 2.6077013
• Molar Refractivity: 70.7556 cm^3
• Polarizability: 23.098398 Å^3
• Polar Surface Area: 30.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.04
• LOG S: -2.42
• Polar Surface Area: 30.96 Å^2
• Rotatable Bonds: 3