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

• ChemBase ID: 405462
• Molecular Formular: C20H18F2N2O2
• Molecular Mass: 356.3659264
• Monoisotopic Mass: 356.13363427
• SMILES: O1[C@@H](c2cc(cc(c2)F)F)C[C@H](C[C@H]1c1cc(C#N)ccc1)NC(=O)C
• Canonical SMILES: N#Cc1cccc(c1)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C20H18F2N2O2/c1-12(25)24-18-9-19(14-4-2-3-13(5-14)11-23)26-20(10-18)15-6-16(21)8-17(22)7-15/h2-8,18-20H,9-10H2,1H3,(H,24,25)/t18-,19-,20+/m0/s1
• InChIKey: SESGFCGVKDCIBX-SLFFLAALSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.307736
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8645542
• LogD (pH = 7.4): 2.8645537
• Log P: 2.8645542
• Molar Refractivity: 92.5581 cm^3
• Polarizability: 35.17356 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.39
• LOG S: -3.25
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 3