2-({[2-(2-ethoxyphenoxy)ethyl](methyl)amino}methyl)-3-methoxyphenol

• ChemBase ID: 349827
• Molecular Formular: C19H25NO4
• Molecular Mass: 331.4061
• Monoisotopic Mass: 331.17835829
• SMILES: c1(CN(CCOc2c(OCC)cccc2)C)c(O)cccc1OC
• Canonical SMILES: CCOc1ccccc1OCCN(Cc1c(O)cccc1OC)C
• InChI: InChI=1S/C19H25NO4/c1-4-23-18-9-5-6-10-19(18)24-13-12-20(2)14-15-16(21)8-7-11-17(15)22-3/h5-11,21H,4,12-14H2,1-3H3
• InChIKey: DWESSCQEYLVSBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-(2-ethoxyphenoxy)ethyl](methyl)amino}methyl)-3-methoxyphenol
• IUPAC Traditional name: 2-({[2-(2-ethoxyphenoxy)ethyl](methyl)amino}methyl)-3-methoxyphenol
• Synonyms: 2-{[[2-(2-ethoxyphenoxy)ethyl](methyl)amino]methyl}-3-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.974664
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.61967695
• LogD (pH = 7.4): 2.3486426
• Log P: 2.7188108
• Molar Refractivity: 94.8088 cm^3
• Polarizability: 36.970013 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.67
• LOG S: -3.16
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 9