2-{[1-(2-fluorophenyl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]methyl}morpholine

• ChemBase ID: 616486
• Molecular Formular: C20H21FN4O2
• Molecular Mass: 368.4047432
• Monoisotopic Mass: 368.16485415
• SMILES: n1(c(nc(n1)COc1ccccc1)CC1OCCNC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1nc(nc1CC1OCCNC1)COc1ccccc1
• InChI: InChI=1S/C20H21FN4O2/c21-17-8-4-5-9-18(17)25-20(12-16-13-22-10-11-26-16)23-19(24-25)14-27-15-6-2-1-3-7-15/h1-9,16,22H,10-14H2
• InChIKey: PRLXKLSKXDZETL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2-fluorophenyl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]methyl}morpholine
• IUPAC Traditional name: 2-{[2-(2-fluorophenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]methyl}morpholine
• Synonyms: 2-{[1-(2-fluorophenyl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]methyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.47363448
• LogD (pH = 7.4): 2.225577
• Log P: 3.1211524
• Molar Refractivity: 100.4158 cm^3
• Polarizability: 38.91401 Å^3
• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.4
• LOG S: -2.93
• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 6