ethyl 2-[ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl})amino]acetate

• ChemBase ID: 717778
• Molecular Formular: C16H23NO3
• Molecular Mass: 277.35872
• Monoisotopic Mass: 277.1677936
• SMILES: c1(CN(CC(=O)OCC)CC)c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN(CC(=O)OCC)CC
• InChI: InChI=1S/C16H23NO3/c1-4-11-20-15-10-8-7-9-14(15)12-17(5-2)13-16(18)19-6-3/h4,7-10H,1,5-6,11-13H2,2-3H3
• InChIKey: BIVYAHFOTVAHPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl})amino]acetate
• IUPAC Traditional name: ethyl 2-[ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl})amino]acetate
• Synonyms: ethyl [[2-(allyloxy)benzyl](ethyl)amino]acetate

CALCULATED PROPERTIES

JChem

• Polarizability: 31.466137 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2513824
• LogD (pH = 7.4): 2.8109071
• Log P: 2.8257143
• Molar Refractivity: 80.5775 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 10
• H Acceptors: 4
• H Donor: 0
• Log P: 3.78
• LOG S: -3.45