2-{5-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl}pyrimidine

• ChemBase ID: 733550
• Molecular Formular: C13H8F2N4O
• Molecular Mass: 274.2256264
• Monoisotopic Mass: 274.06661734
• SMILES: c1(nc(on1)Cc1c(cc(cc1)F)F)c1ncccn1
• Canonical SMILES: Fc1ccc(c(c1)F)Cc1onc(n1)c1ncccn1
• InChI: InChI=1S/C13H8F2N4O/c14-9-3-2-8(10(15)7-9)6-11-18-13(19-20-11)12-16-4-1-5-17-12/h1-5,7H,6H2
• InChIKey: HOAOWERTWRPGMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl}pyrimidine
• IUPAC Traditional name: 2-{5-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl}pyrimidine
• Synonyms: 2-[5-(2,4-difluorobenzyl)-1,2,4-oxadiazol-3-yl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2298927
• LogD (pH = 7.4): 3.2298927
• Log P: 3.2298927
• Molar Refractivity: 88.6198 cm^3
• Polarizability: 24.143566 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.78
• LOG S: -2.72
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 3