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

• ChemBase ID: 383576
• Molecular Formular: C20H24F3N3O3
• Molecular Mass: 411.4180696
• Monoisotopic Mass: 411.1769763
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(NC1CCOC(C1)(C)C)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H24F3N3O3/c1-19(2)12-15(8-9-28-19)24-16(27)6-7-17-25-26-18(29-17)11-13-4-3-5-14(10-13)20(21,22)23/h3-5,10,15H,6-9,11-12H2,1-2H3,(H,24,27)
• InChIKey: NPBVZYYVDQCWDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamide
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamide
• Synonyms: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-{5-[3-(trifluoromethyl)benzyl]-1,3,4-oxadiazol-2-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.922884
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8129371
• LogD (pH = 7.4): 1.8129373
• Log P: 1.8129373
• Molar Refractivity: 101.7053 cm^3
• Polarizability: 37.561226 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.48
• LOG S: -5.95
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6