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

• ChemBase ID: 835254
• Molecular Formular: C22H27NO3
• Molecular Mass: 353.45468
• Monoisotopic Mass: 353.19909373
• SMILES: O1[C@H](C[C@@H](NC(=O)C)C[C@H]1COCc1ccccc1)Cc1ccccc1
• Canonical SMILES: CC(=O)N[C@H]1C[C@@H](COCc2ccccc2)O[C@H](C1)Cc1ccccc1
• InChI: InChI=1S/C22H27NO3/c1-17(24)23-20-13-21(12-18-8-4-2-5-9-18)26-22(14-20)16-25-15-19-10-6-3-7-11-19/h2-11,20-22H,12-16H2,1H3,(H,23,24)/t20-,21+,22+/m1/s1
• InChIKey: QMNLTIJDJKELBD-FSSWDIPSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.829078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9647398
• LogD (pH = 7.4): 2.9647398
• Log P: 2.9647398
• Molar Refractivity: 102.2022 cm^3
• Polarizability: 40.12349 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.55
• LOG S: -3.96
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7