3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-{[3-(methylsulfanyl)phenyl]methyl}propanamide

• ChemBase ID: 318094
• Molecular Formular: C23H24ClN3O2S
• Molecular Mass: 441.97356
• Monoisotopic Mass: 441.1277757
• SMILES: c1(nnc(o1)CCC(=O)NCc1cc(SC)ccc1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: CSc1cccc(c1)CNC(=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H24ClN3O2S/c1-30-19-5-2-4-16(14-19)15-25-20(28)10-11-21-26-27-22(29-21)23(12-3-13-23)17-6-8-18(24)9-7-17/h2,4-9,14H,3,10-13,15H2,1H3,(H,25,28)
• InChIKey: ZAXRVTGERSRSHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.886046
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.313329
• LogD (pH = 7.4): 4.313329
• Log P: 4.313329
• Molar Refractivity: 132.7441 cm^3
• Polarizability: 46.502228 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.22
• LOG S: -7.31
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 7