N-ethyl-2-(4-oxocyclohexyl)-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}acetamide

• ChemBase ID: 833442
• Molecular Formular: C20H27NO3
• Molecular Mass: 329.43328
• Monoisotopic Mass: 329.19909373
• SMILES: C(=O)(N(Cc1cc(OCC=C)ccc1)CC)CC1CCC(=O)CC1
• Canonical SMILES: C=CCOc1cccc(c1)CN(C(=O)CC1CCC(=O)CC1)CC
• InChI: InChI=1S/C20H27NO3/c1-3-12-24-19-7-5-6-17(13-19)15-21(4-2)20(23)14-16-8-10-18(22)11-9-16/h3,5-7,13,16H,1,4,8-12,14-15H2,2H3
• InChIKey: LCGJDKDZSWDXJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-(4-oxocyclohexyl)-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• IUPAC Traditional name: N-ethyl-2-(4-oxocyclohexyl)-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• Synonyms: N-[3-(allyloxy)benzyl]-N-ethyl-2-(4-oxocyclohexyl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.194809
• LogD (pH = 7.4): 3.1948094
• Log P: 3.1948094
• Molar Refractivity: 95.6651 cm^3
• Polarizability: 37.092335 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.35
• LOG S: -3.61
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 8