[2-(2-ethoxyphenoxy)ethyl](methyl){[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amine

• ChemBase ID: 793604
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: n1(ncnc1)c1ccc(CN(CCOc2c(OCC)cccc2)C)cc1
• Canonical SMILES: CCOc1ccccc1OCCN(Cc1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C20H24N4O2/c1-3-25-19-6-4-5-7-20(19)26-13-12-23(2)14-17-8-10-18(11-9-17)24-16-21-15-22-24/h4-11,15-16H,3,12-14H2,1-2H3
• InChIKey: AMCGWPXRISHNMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-ethoxyphenoxy)ethyl](methyl){[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amine
• IUPAC Traditional name: [2-(2-ethoxyphenoxy)ethyl](methyl){[4-(1,2,4-triazol-1-yl)phenyl]methyl}amine
• Synonyms: 2-(2-ethoxyphenoxy)-N-methyl-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.15618137
• LogD (pH = 7.4): 1.8714142
• Log P: 3.1571279
• Molar Refractivity: 103.9005 cm^3
• Polarizability: 40.04969 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.84
• LOG S: -4.04
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 9