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

• ChemBase ID: 844475
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: C(=O)(CN(CCOc1c(CC=C)cccc1)C)O
• Canonical SMILES: C=CCc1ccccc1OCCN(CC(=O)O)C
• InChI: InChI=1S/C14H19NO3/c1-3-6-12-7-4-5-8-13(12)18-10-9-15(2)11-14(16)17/h3-5,7-8H,1,6,9-11H2,2H3,(H,16,17)
• InChIKey: FPCJCLJKKFBCSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl({2-[2-(prop-2-en-1-yl)phenoxy]ethyl})amino]acetic acid
• IUPAC Traditional name: [methyl({2-[2-(prop-2-en-1-yl)phenoxy]ethyl})amino]acetic acid
• Synonyms: [[2-(2-allylphenoxy)ethyl](methyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3974007
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.31897798
• LogD (pH = 7.4): -0.32258847
• Log P: -0.31900766
• Molar Refractivity: 70.9122 cm^3
• Polarizability: 27.528395 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: 1.27
• LOG S: -4.17
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 8