2-[2-({ethyl[(2E)-3-phenylprop-2-en-1-yl]amino}methyl)phenoxy]acetic acid

• ChemBase ID: 635322
• Molecular Formular: C20H23NO3
• Molecular Mass: 325.40152
• Monoisotopic Mass: 325.1677936
• SMILES: c1(c(OCC(=O)O)cccc1)CN(C/C=C/c1ccccc1)CC
• Canonical SMILES: CCN(Cc1ccccc1OCC(=O)O)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H23NO3/c1-2-21(14-8-11-17-9-4-3-5-10-17)15-18-12-6-7-13-19(18)24-16-20(22)23/h3-13H,2,14-16H2,1H3,(H,22,23)/b11-8+
• InChIKey: MVCSUAQGYZHHPZ-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({ethyl[(2E)-3-phenylprop-2-en-1-yl]amino}methyl)phenoxy]acetic acid
• IUPAC Traditional name: 2-({ethyl[(2E)-3-phenylprop-2-en-1-yl]amino}methyl)phenoxyacetic acid
• Synonyms: [2-({ethyl[(2E)-3-phenylprop-2-en-1-yl]amino}methyl)phenoxy]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6903822
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1978027
• LogD (pH = 7.4): 1.1402396
• Log P: 1.1996754
• Molar Refractivity: 96.8283 cm^3
• Polarizability: 37.205296 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.81
• LOG S: -5.19
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 9