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

• ChemBase ID: 342676
• Molecular Formular: C18H19FN4O2S
• Molecular Mass: 374.4324632
• Monoisotopic Mass: 374.12127509
• SMILES: n1c(noc1c1cnc(N[C@@H](CCSC)CO)cc1)c1c(F)cccc1
• Canonical SMILES: CSCC[C@H](Nc1ccc(cn1)c1onc(n1)c1ccccc1F)CO
• InChI: InChI=1S/C18H19FN4O2S/c1-26-9-8-13(11-24)21-16-7-6-12(10-20-16)18-22-17(23-25-18)14-4-2-3-5-15(14)19/h2-7,10,13,24H,8-9,11H2,1H3,(H,20,21)/t13-/m0/s1
• InChIKey: PXDOAIHLKDOZSU-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)-4-(methylsulfanyl)butan-1-ol
• IUPAC Traditional name: (2S)-2-({5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)-4-(methylsulfanyl)butan-1-ol
• Synonyms: (2S)-2-({5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}amino)-4-(methylthio)-1-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.103348
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.519323
• LogD (pH = 7.4): 3.6284242
• Log P: 3.6300187
• Molar Refractivity: 123.5534 cm^3
• Polarizability: 38.79767 Å^3
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.05
• LOG S: -5.42
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 7