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

• ChemBase ID: 614415
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: c1(CN(CC(=O)O)CC)c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN(CC(=O)O)CC
• InChI: InChI=1S/C14H19NO3/c1-3-9-18-13-8-6-5-7-12(13)10-15(4-2)11-14(16)17/h3,5-8H,1,4,9-11H2,2H3,(H,16,17)
• InChIKey: LSBVTWAZQVETDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5173638
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4035667
• LogD (pH = 7.4): -0.4144297
• Log P: -0.40355128
• Molar Refractivity: 71.0598 cm^3
• Polarizability: 27.526714 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.62
• LOG S: -3.62
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 8