[1-(2-fluorophenyl)propan-2-yl]({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)amine

• ChemBase ID: 834777
• Molecular Formular: C14H18FN3OS
• Molecular Mass: 295.3756232
• Monoisotopic Mass: 295.11546143
• SMILES: n1c(noc1CNC(Cc1c(F)cccc1)C)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(Cc1ccccc1F)C
• InChI: InChI=1S/C14H18FN3OS/c1-10(7-11-5-3-4-6-12(11)15)16-8-14-17-13(9-20-2)18-19-14/h3-6,10,16H,7-9H2,1-2H3
• InChIKey: LXAGVTIQRIRIQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-fluorophenyl)propan-2-yl]({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• IUPAC Traditional name: [1-(2-fluorophenyl)propan-2-yl]({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• Synonyms: 1-(2-fluorophenyl)-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)propan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4266096
• LogD (pH = 7.4): 2.9012296
• Log P: 3.105378
• Molar Refractivity: 80.3565 cm^3
• Polarizability: 30.268253 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -2.16
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 7