(2S)-2-acetamido-N-ethyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}propanamide

• ChemBase ID: 830384
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: C(=O)(N(Cc1cc(OCC=C)ccc1)CC)[C@@H](NC(=O)C)C
• Canonical SMILES: C=CCOc1cccc(c1)CN(C(=O)[C@@H](NC(=O)C)C)CC
• InChI: InChI=1S/C17H24N2O3/c1-5-10-22-16-9-7-8-15(11-16)12-19(6-2)17(21)13(3)18-14(4)20/h5,7-9,11,13H,1,6,10,12H2,2-4H3,(H,18,20)/t13-/m0/s1
• InChIKey: MCFBOYAFVOGVFS-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-N-ethyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}propanamide
• IUPAC Traditional name: (2S)-2-acetamido-N-ethyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}propanamide
• Synonyms: (2S)-2-(acetylamino)-N-[3-(allyloxy)benzyl]-N-ethylpropanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.02
• LOG S: -3.15
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 1.5354044
• LogD (pH = 7.4): 1.5354029
• Log P: 1.5354044
• Molar Refractivity: 86.5438 cm^3
• Polarizability: 33.43301 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 12.813392
• H Acceptors: 3
• H Donor: 1