3-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]propanamide

• ChemBase ID: 541597
• Molecular Formular: C19H17F3N4O3
• Molecular Mass: 406.3584896
• Monoisotopic Mass: 406.12527508
• SMILES: C(C(F)(F)F)(NC(=O)CCc1nnc(o1)COc1ccccc1)c1ncccc1
• Canonical SMILES: O=C(NC(C(F)(F)F)c1ccccn1)CCc1nnc(o1)COc1ccccc1
• InChI: InChI=1S/C19H17F3N4O3/c20-19(21,22)18(14-8-4-5-11-23-14)24-15(27)9-10-16-25-26-17(29-16)12-28-13-6-2-1-3-7-13/h1-8,11,18H,9-10,12H2,(H,24,27)
• InChIKey: CRAKDMFLTZJGGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]propanamide
• Synonyms: 3-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 1
• Log P: 0.38
• LOG S: -4.95

JChem

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 8.418181
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7059939
• LogD (pH = 7.4): 1.6794691
• Log P: 1.7146399
• Molar Refractivity: 96.5682 cm^3
• Polarizability: 36.048203 Å^3
• Polar Surface Area: 90.14 Å^2