N-[(2S,4R,6S)-2-benzyl-6-(3-hydroxyphenyl)oxan-4-yl]acetamide

• ChemBase ID: 596956
• Molecular Formular: C20H23NO3
• Molecular Mass: 325.40152
• Monoisotopic Mass: 325.1677936
• SMILES: O1[C@@H](C[C@H](NC(=O)C)C[C@@H]1Cc1ccccc1)c1cc(O)ccc1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](Cc2ccccc2)O[C@@H](C1)c1cccc(c1)O
• InChI: InChI=1S/C20H23NO3/c1-14(22)21-17-12-19(10-15-6-3-2-4-7-15)24-20(13-17)16-8-5-9-18(23)11-16/h2-9,11,17,19-20,23H,10,12-13H2,1H3,(H,21,22)/t17-,19+,20+/m1/s1
• InChIKey: OWHLADBPYSYMES-HOJAQTOUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.364492
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.708091
• LogD (pH = 7.4): 2.7034905
• Log P: 2.7081501
• Molar Refractivity: 93.1396 cm^3
• Polarizability: 36.347206 Å^3
• Polar Surface Area: 58.56 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: 1.53
• LOG S: -2.3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4