1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-propyl-1H-1,2,4-triazole

• ChemBase ID: 410684
• Molecular Formular: C16H16F2N4O
• Molecular Mass: 318.3212464
• Monoisotopic Mass: 318.12921759
• SMILES: n1c(c(oc1c1cc(cc(c1)F)F)C)Cn1nc(nc1)CCC
• Canonical SMILES: CCCc1ncn(n1)Cc1nc(oc1C)c1cc(F)cc(c1)F
• InChI: InChI=1S/C16H16F2N4O/c1-3-4-15-19-9-22(21-15)8-14-10(2)23-16(20-14)11-5-12(17)7-13(18)6-11/h5-7,9H,3-4,8H2,1-2H3
• InChIKey: OQJBFWMQLDWGNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-propyl-1H-1,2,4-triazole
• IUPAC Traditional name: 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-propyl-1,2,4-triazole
• Synonyms: 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-propyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6112459
• LogD (pH = 7.4): 3.6114016
• Log P: 3.6114035
• Molar Refractivity: 103.4717 cm^3
• Polarizability: 30.486126 Å^3
• Polar Surface Area: 56.74 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: 3.37
• LOG S: -4.4
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 5