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

• ChemBase ID: 381170
• Molecular Formular: C19H22F3N3O3
• Molecular Mass: 397.3914896
• Monoisotopic Mass: 397.16132624
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)NCC1CCOCC1
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F)NCC1CCOCC1
• InChI: InChI=1S/C19H22F3N3O3/c20-19(21,22)15-3-1-2-14(10-15)11-18-25-24-17(28-18)5-4-16(26)23-12-13-6-8-27-9-7-13/h1-3,10,13H,4-9,11-12H2,(H,23,26)
• InChIKey: ZOWXGCPAQJVHRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.965357
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5763862
• LogD (pH = 7.4): 1.5763863
• Log P: 1.5763863
• Molar Refractivity: 97.4663 cm^3
• Polarizability: 35.747677 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.29
• LOG S: -5.13
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 7