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

• ChemBase ID: 494986
• Molecular Formular: C15H21N3OS
• Molecular Mass: 291.41174
• Monoisotopic Mass: 291.14053331
• SMILES: c1(nnc(o1)CC)CN(Cc1cc(SC)ccc1)CC
• Canonical SMILES: CCN(Cc1nnc(o1)CC)Cc1cccc(c1)SC
• InChI: InChI=1S/C15H21N3OS/c1-4-14-16-17-15(19-14)11-18(5-2)10-12-7-6-8-13(9-12)20-3/h6-9H,4-5,10-11H2,1-3H3
• InChIKey: ZEOFGRAXMWOSGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2962178
• LogD (pH = 7.4): 2.4265568
• Log P: 2.5023475
• Molar Refractivity: 86.041 cm^3
• Polarizability: 32.40424 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.39
• LOG S: -3.21
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 7