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

• ChemBase ID: 625822
• Molecular Formular: C14H14FN5O2
• Molecular Mass: 303.2916632
• Monoisotopic Mass: 303.11315293
• SMILES: c1(c2nc(no2)CCOC)nnn(c1)Cc1ccc(F)cc1
• Canonical SMILES: COCCc1noc(n1)c1nnn(c1)Cc1ccc(cc1)F
• InChI: InChI=1S/C14H14FN5O2/c1-21-7-6-13-16-14(22-18-13)12-9-20(19-17-12)8-10-2-4-11(15)5-3-10/h2-5,9H,6-8H2,1H3
• InChIKey: OKJUMHUTZSVFQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4174821
• LogD (pH = 7.4): 2.4174824
• Log P: 2.4174824
• Molar Refractivity: 99.2703 cm^3
• Polarizability: 28.924854 Å^3
• Polar Surface Area: 78.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.19
• LOG S: -2.43
• Polar Surface Area: 78.86 Å^2
• Rotatable Bonds: 6