(3E)-N-[3-(2-phenylacetamido)phenyl]hex-3-enamide

• ChemBase ID: 645717
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: C(=O)(Nc1cc(NC(=O)C/C=C/CC)ccc1)Cc1ccccc1
• Canonical SMILES: CC/C=C/CC(=O)Nc1cccc(c1)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C20H22N2O2/c1-2-3-5-13-19(23)21-17-11-8-12-18(15-17)22-20(24)14-16-9-6-4-7-10-16/h3-12,15H,2,13-14H2,1H3,(H,21,23)(H,22,24)/b5-3+
• InChIKey: GQLHTOMAJQENBG-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-N-[3-(2-phenylacetamido)phenyl]hex-3-enamide
• IUPAC Traditional name: (3E)-N-[3-(2-phenylacetamido)phenyl]hex-3-enamide
• Synonyms: (3E)-N-{3-[(2-phenylacetyl)amino]phenyl}hex-3-enamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.41025
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9553266
• LogD (pH = 7.4): 3.955326
• Log P: 3.9553266
• Molar Refractivity: 100.0524 cm^3
• Polarizability: 36.81381 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.55
• LOG S: -4.58
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 7