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

• ChemBase ID: 388206
• Molecular Formular: C22H25NO2
• Molecular Mass: 335.4394
• Monoisotopic Mass: 335.18852905
• SMILES: O1[C@H](C[C@@H](NC(=O)C)C[C@H]1/C=C/c1ccccc1)Cc1ccccc1
• Canonical SMILES: CC(=O)N[C@H]1C[C@@H](/C=C/c2ccccc2)O[C@H](C1)Cc1ccccc1
• InChI: InChI=1S/C22H25NO2/c1-17(24)23-20-15-21(13-12-18-8-4-2-5-9-18)25-22(16-20)14-19-10-6-3-7-11-19/h2-13,20-22H,14-16H2,1H3,(H,23,24)/b13-12+/t20-,21+,22-/m0/s1
• InChIKey: QUVIWLDFVFZEIK-YCWBKLQFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.966133
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.621631
• LogD (pH = 7.4): 3.6216311
• Log P: 3.6216311
• Molar Refractivity: 101.4773 cm^3
• Polarizability: 39.29123 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.0
• LOG S: -4.21
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5