1-{4-[1-(prop-2-en-1-yl)-1H-imidazol-2-yl]phenyl}ethan-1-one

• ChemBase ID: 355885
• Molecular Formular: C14H14N2O
• Molecular Mass: 226.27376
• Monoisotopic Mass: 226.11061308
• SMILES: c1(n(ccn1)CC=C)c1ccc(C(=O)C)cc1
• Canonical SMILES: C=CCn1ccnc1c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C14H14N2O/c1-3-9-16-10-8-15-14(16)13-6-4-12(5-7-13)11(2)17/h3-8,10H,1,9H2,2H3
• InChIKey: NNKZKFSITYUBBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[1-(prop-2-en-1-yl)-1H-imidazol-2-yl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-[1-(prop-2-en-1-yl)imidazol-2-yl]phenyl}ethanone
• Synonyms: 1-[4-(1-allyl-1H-imidazol-2-yl)phenyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.978338
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8411655
• LogD (pH = 7.4): 2.3742867
• Log P: 2.3921194
• Molar Refractivity: 78.5766 cm^3
• Polarizability: 26.448835 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.2
• LOG S: -2.73
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4