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

• ChemBase ID: 670135
• Molecular Formular: C22H27NO3
• Molecular Mass: 353.45468
• Monoisotopic Mass: 353.19909373
• SMILES: O1[C@@H](C[C@H](NC(=O)C)C[C@@H]1Cc1ccccc1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)Cc1ccccc1
• InChI: InChI=1S/C22H27NO3/c1-3-25-20-11-9-18(10-12-20)22-15-19(23-16(2)24)14-21(26-22)13-17-7-5-4-6-8-17/h4-12,19,21-22H,3,13-15H2,1-2H3,(H,23,24)/t19-,21+,22+/m1/s1
• InChIKey: FGAQAKLYXIPRDT-HJNYFJLDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.608826
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.210852
• LogD (pH = 7.4): 3.2108521
• Log P: 3.2108521
• Molar Refractivity: 102.3705 cm^3
• Polarizability: 40.10562 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.65
• LOG S: -4.04
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6