N-[(2R,4S,6S)-2-(3,5-difluorophenyl)-6-[(E)-2-phenylethenyl]oxan-4-yl]acetamide

• ChemBase ID: 530597
• Molecular Formular: C21H21F2NO2
• Molecular Mass: 357.3937464
• Monoisotopic Mass: 357.15403536
• SMILES: [C@H]1(O[C@H](/C=C/c2ccccc2)C[C@@H](C1)NC(=O)C)c1cc(cc(c1)F)F
• Canonical SMILES: CC(=O)N[C@H]1C[C@@H](/C=C/c2ccccc2)O[C@H](C1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C21H21F2NO2/c1-14(25)24-19-12-20(8-7-15-5-3-2-4-6-15)26-21(13-19)16-9-17(22)11-18(23)10-16/h2-11,19-21H,12-13H2,1H3,(H,24,25)/b8-7+/t19-,20+,21+/m0/s1
• InChIKey: DLGQFQPXQBFWSG-NXBXPITISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,4S,6S)-2-(3,5-difluorophenyl)-6-[(E)-2-phenylethenyl]oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2R,4S,6S)-2-(3,5-difluorophenyl)-6-[(E)-2-phenylethenyl]oxan-4-yl]acetamide
• Synonyms: N-{(2R*,4S*,6S*)-2-(3,5-difluorophenyl)-6-[(E)-2-phenylvinyl]tetrahydro-2H-pyran-4-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.400493
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6183736
• LogD (pH = 7.4): 3.6183736
• Log P: 3.6183739
• Molar Refractivity: 97.1551 cm^3
• Polarizability: 36.818954 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.76
• LOG S: -4.16
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4