4-{2-[1-benzyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]phenyl}morpholine

• ChemBase ID: 599302
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(n(nc(n1)CCOC)Cc1ccccc1)c1c(N2CCOCC2)cccc1
• Canonical SMILES: COCCc1nn(c(n1)c1ccccc1N1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-27-14-11-21-23-22(26(24-21)17-18-7-3-2-4-8-18)19-9-5-6-10-20(19)25-12-15-28-16-13-25/h2-10H,11-17H2,1H3
• InChIKey: ZIITYKVEALZTDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[1-benzyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]phenyl}morpholine
• IUPAC Traditional name: 4-{2-[2-benzyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl}morpholine
• Synonyms: 4-{2-[1-benzyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]phenyl}morpholine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8333197
• LogD (pH = 7.4): 3.8333626
• Log P: 3.833363
• Molar Refractivity: 133.13 cm^3
• Polarizability: 42.481422 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0
• Log P: 2.57
• LOG S: -4.15