3-({[2-(2-ethoxyphenoxy)ethyl](methyl)amino}methyl)-4H-chromen-4-one

• ChemBase ID: 485421
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN(CCOc1c(OCC)cccc1)C
• Canonical SMILES: CCOc1ccccc1OCCN(Cc1coc2c(c1=O)cccc2)C
• InChI: InChI=1S/C21H23NO4/c1-3-24-19-10-6-7-11-20(19)25-13-12-22(2)14-16-15-26-18-9-5-4-8-17(18)21(16)23/h4-11,15H,3,12-14H2,1-2H3
• InChIKey: BDSQJQGZWIGAIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-(2-ethoxyphenoxy)ethyl](methyl)amino}methyl)-4H-chromen-4-one
• IUPAC Traditional name: 3-({[2-(2-ethoxyphenoxy)ethyl](methyl)amino}methyl)chromen-4-one
• Synonyms: 3-{[[2-(2-ethoxyphenoxy)ethyl](methyl)amino]methyl}-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7091972
• LogD (pH = 7.4): 3.152202
• Log P: 3.3361926
• Molar Refractivity: 100.9107 cm^3
• Polarizability: 39.133034 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.52
• LOG S: -3.78
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 8