N-(2-hydroxyethyl)-4-oxo-4-phenyl-N-[(2E)-3-phenylprop-2-en-1-yl]butanamide

• ChemBase ID: 850064
• Molecular Formular: C21H23NO3
• Molecular Mass: 337.41222
• Monoisotopic Mass: 337.1677936
• SMILES: C(=O)(N(C/C=C/c1ccccc1)CCO)CCC(=O)c1ccccc1
• Canonical SMILES: OCCN(C(=O)CCC(=O)c1ccccc1)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H23NO3/c23-17-16-22(15-7-10-18-8-3-1-4-9-18)21(25)14-13-20(24)19-11-5-2-6-12-19/h1-12,23H,13-17H2/b10-7+
• InChIKey: SPKDBWLTRFQLDY-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-4-oxo-4-phenyl-N-[(2E)-3-phenylprop-2-en-1-yl]butanamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-4-oxo-4-phenyl-N-[(2E)-3-phenylprop-2-en-1-yl]butanamide
• Synonyms: N-(2-hydroxyethyl)-4-oxo-4-phenyl-N-[(2E)-3-phenylprop-2-en-1-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.854178
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6404524
• LogD (pH = 7.4): 2.6404524
• Log P: 2.6404524
• Molar Refractivity: 100.1932 cm^3
• Polarizability: 38.214138 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.37
• LOG S: -4.54
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 9