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

• ChemBase ID: 579781
• Molecular Formular: C16H18F3N3O2S
• Molecular Mass: 373.3932296
• Monoisotopic Mass: 373.10718249
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H18F3N3O2S/c1-25-8-7-20-13(23)5-6-14-21-22-15(24-14)10-11-3-2-4-12(9-11)16(17,18)19/h2-4,9H,5-8,10H2,1H3,(H,20,23)
• InChIKey: QYPZTJAFLLLTQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.868003
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9469686
• LogD (pH = 7.4): 1.9469687
• Log P: 1.9469687
• Molar Refractivity: 91.2987 cm^3
• Polarizability: 33.30129 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.87
• LOG S: -5.55
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 7