5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-(thiolan-3-yl)pyridin-2-amine

• ChemBase ID: 681115
• Molecular Formular: C18H17FN4OS
• Molecular Mass: 356.4171832
• Monoisotopic Mass: 356.1107104
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(NC2CCSC2)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)NC1CSCC1
• InChI: InChI=1S/C18H17FN4OS/c19-14-4-1-12(2-5-14)9-17-22-18(24-23-17)13-3-6-16(20-10-13)21-15-7-8-25-11-15/h1-6,10,15H,7-9,11H2,(H,20,21)
• InChIKey: RARBDCBIEVQCPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-(thiolan-3-yl)pyridin-2-amine
• IUPAC Traditional name: 5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-(thiolan-3-yl)pyridin-2-amine
• Synonyms: 5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-N-(tetrahydro-3-thienyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.722034
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7359138
• LogD (pH = 7.4): 3.8488874
• Log P: 3.8505468
• Molar Refractivity: 109.4305 cm^3
• Polarizability: 36.67828 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.48
• LOG S: -5.97
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 5