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

• ChemBase ID: 465978
• Molecular Formular: C18H19FN4O2
• Molecular Mass: 342.3674632
• Monoisotopic Mass: 342.14920409
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(NCC(O)CC)cc1
• Canonical SMILES: CCC(CNc1ccc(cn1)c1onc(n1)Cc1ccc(cc1)F)O
• InChI: InChI=1S/C18H19FN4O2/c1-2-15(24)11-21-16-8-5-13(10-20-16)18-22-17(23-25-18)9-12-3-6-14(19)7-4-12/h3-8,10,15,24H,2,9,11H2,1H3,(H,20,21)
• InChIKey: KZWHFBTUDZQZNV-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]butan-2-ol
• IUPAC Traditional name: 1-[(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]butan-2-ol
• Synonyms: 1-({5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}amino)-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.890237
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3524704
• LogD (pH = 7.4): 3.4693215
• Log P: 3.4710464
• Molar Refractivity: 104.9239 cm^3
• Polarizability: 34.97802 Å^3
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.81
• LOG S: -5.03
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 6