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

• ChemBase ID: 425087
• Molecular Formular: C20H21FN4O2
• Molecular Mass: 368.4047432
• Monoisotopic Mass: 368.16485415
• SMILES: n1c(n(nc1c1c(cc(OCc2ccccc2)cc1)F)C)N1CCOCC1
• Canonical SMILES: Fc1cc(ccc1c1nn(c(n1)N1CCOCC1)C)OCc1ccccc1
• InChI: InChI=1S/C20H21FN4O2/c1-24-20(25-9-11-26-12-10-25)22-19(23-24)17-8-7-16(13-18(17)21)27-14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3
• InChIKey: DXTUVPSEZNOZKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.3027935
• LogD (pH = 7.4): 4.302853
• Log P: 4.302854
• Molar Refractivity: 123.8152 cm^3
• Polarizability: 38.5264 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.34
• LOG S: -3.88
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 5