(2E)-N-[2-(2-acetylphenyl)phenyl]but-2-enamide

• ChemBase ID: 789961
• Molecular Formular: C18H17NO2
• Molecular Mass: 279.33308
• Monoisotopic Mass: 279.12592879
• SMILES: c1(c2c(NC(=O)/C=C/C)cccc2)c(C(=O)C)cccc1
• Canonical SMILES: C/C=C/C(=O)Nc1ccccc1c1ccccc1C(=O)C
• InChI: InChI=1S/C18H17NO2/c1-3-8-18(21)19-17-12-7-6-11-16(17)15-10-5-4-9-14(15)13(2)20/h3-12H,1-2H3,(H,19,21)/b8-3+
• InChIKey: KRPLLWHZCHVFMX-FPYGCLRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[2-(2-acetylphenyl)phenyl]but-2-enamide
• IUPAC Traditional name: (2E)-N-[2-(2-acetylphenyl)phenyl]but-2-enamide
• Synonyms: (2E)-N-(2'-acetylbiphenyl-2-yl)but-2-enamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.815591
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.558757
• LogD (pH = 7.4): 3.5587568
• Log P: 3.558757
• Molar Refractivity: 86.7812 cm^3
• Polarizability: 33.391315 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.03
• LOG S: -3.83
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4