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

• ChemBase ID: 578262
• Molecular Formular: C17H17FN4O2
• Molecular Mass: 328.3408832
• Monoisotopic Mass: 328.13355402
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(NC(CO)C)cc1
• Canonical SMILES: OCC(Nc1ccc(cn1)c1onc(n1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C17H17FN4O2/c1-11(10-23)20-15-7-4-13(9-19-15)17-21-16(22-24-17)8-12-2-5-14(18)6-3-12/h2-7,9,11,23H,8,10H2,1H3,(H,19,20)
• InChIKey: VUVWLCAXRWNVDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.114034
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8658345
• LogD (pH = 7.4): 2.9762216
• Log P: 2.9778376
• Molar Refractivity: 100.3999 cm^3
• Polarizability: 33.144096 Å^3
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.28
• LOG S: -4.54
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 6