1-[(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]propan-2-ol

• ChemBase ID: 428568
• Molecular Formular: C17H17FN4O2
• Molecular Mass: 328.3408832
• Monoisotopic Mass: 328.13355402
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(NCC(O)C)cc1
• Canonical SMILES: CC(CNc1ccc(cn1)c1onc(n1)Cc1ccc(cc1)F)O
• InChI: InChI=1S/C17H17FN4O2/c1-11(23)9-19-15-7-4-13(10-20-15)17-21-16(22-24-17)8-12-2-5-14(18)6-3-12/h2-7,10-11,23H,8-9H2,1H3,(H,19,20)
• InChIKey: ILAHPJKFUICLGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]propan-2-ol
• IUPAC Traditional name: 1-[(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]propan-2-ol
• Synonyms: 1-({5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)propan-2-ol

CALCULATED PROPERTIES

JChem

• Log P: 2.9778376
• Molar Refractivity: 100.3999 cm^3
• Polarizability: 33.14416 Å^3
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.279919
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8592372
• LogD (pH = 7.4): 2.9761121

供应商提供(Chembridge)

• Log P: 3.06
• LOG S: -4.21
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2