N-[(2R,4S,6S)-2-(4-chlorophenyl)-6-(4-acetamidophenyl)oxan-4-yl]acetamide

• ChemBase ID: 496080
• Molecular Formular: C21H23ClN2O3
• Molecular Mass: 386.87192
• Monoisotopic Mass: 386.13972029
• SMILES: O1[C@H](C[C@H](C[C@H]1c1ccc(NC(=O)C)cc1)NC(=O)C)c1ccc(cc1)Cl
• Canonical SMILES: CC(=O)N[C@H]1C[C@H](O[C@H](C1)c1ccc(cc1)Cl)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C21H23ClN2O3/c1-13(25)23-18-9-5-16(6-10-18)21-12-19(24-14(2)26)11-20(27-21)15-3-7-17(22)8-4-15/h3-10,19-21H,11-12H2,1-2H3,(H,23,25)(H,24,26)/t19-,20-,21+/m1/s1
• InChIKey: QAFASPKMLMNCAG-NJYVYQBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,4S,6S)-2-(4-chlorophenyl)-6-(4-acetamidophenyl)oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2R,4S,6S)-2-(4-chlorophenyl)-6-(4-acetamidophenyl)oxan-4-yl]acetamide
• Synonyms: N-{4-[(2S*,4S*,6R*)-4-(acetylamino)-6-(4-chlorophenyl)tetrahydro-2H-pyran-2-yl]phenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.207377
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.564809
• LogD (pH = 7.4): 2.564809
• Log P: 2.5648093
• Molar Refractivity: 106.0715 cm^3
• Polarizability: 40.725536 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.4
• LOG S: -3.22
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4