3-{[(2-methoxyethyl)[(2E)-3-phenylprop-2-en-1-yl]amino]methyl}-4H-chromen-4-one

• ChemBase ID: 550812
• Molecular Formular: C22H23NO3
• Molecular Mass: 349.42292
• Monoisotopic Mass: 349.1677936
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN(C/C=C/c1ccccc1)CCOC
• Canonical SMILES: COCCN(Cc1coc2c(c1=O)cccc2)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H23NO3/c1-25-15-14-23(13-7-10-18-8-3-2-4-9-18)16-19-17-26-21-12-6-5-11-20(21)22(19)24/h2-12,17H,13-16H2,1H3/b10-7+
• InChIKey: MRTDUVSJQQKMMM-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-methoxyethyl)[(2E)-3-phenylprop-2-en-1-yl]amino]methyl}-4H-chromen-4-one
• IUPAC Traditional name: 3-{[(2-methoxyethyl)[(2E)-3-phenylprop-2-en-1-yl]amino]methyl}chromen-4-one
• Synonyms: 3-({(2-methoxyethyl)[(2E)-3-phenylprop-2-en-1-yl]amino}methyl)-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4716942
• LogD (pH = 7.4): 3.6851895
• Log P: 3.7804198
• Molar Refractivity: 105.1214 cm^3
• Polarizability: 40.162884 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.69
• LOG S: -3.9
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 8