3-{[(2-methoxyethyl)[(2E)-3-phenylprop-2-en-1-yl]amino]methyl}phenol

• ChemBase ID: 851732
• Molecular Formular: C19H23NO2
• Molecular Mass: 297.39142
• Monoisotopic Mass: 297.17287898
• SMILES: C(=C\c1ccccc1)/CN(Cc1cc(O)ccc1)CCOC
• Canonical SMILES: COCCN(Cc1cccc(c1)O)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H23NO2/c1-22-14-13-20(16-18-9-5-11-19(21)15-18)12-6-10-17-7-3-2-4-8-17/h2-11,15,21H,12-14,16H2,1H3/b10-6+
• InChIKey: MJQDNPAPXUEQBA-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-methoxyethyl)[(2E)-3-phenylprop-2-en-1-yl]amino]methyl}phenol
• IUPAC Traditional name: 3-{[(2-methoxyethyl)[(2E)-3-phenylprop-2-en-1-yl]amino]methyl}phenol
• Synonyms: 3-({(2-methoxyethyl)[(2E)-3-phenylprop-2-en-1-yl]amino}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.431806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5989826
• LogD (pH = 7.4): 3.329691
• Log P: 3.7276075
• Molar Refractivity: 92.5563 cm^3
• Polarizability: 35.506725 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.79
• LOG S: -3.02
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 8