N-[(2S,4R,6S)-2-[2-(benzyloxy)phenyl]-6-ethyloxan-4-yl]acetamide

• ChemBase ID: 336418
• Molecular Formular: C22H27NO3
• Molecular Mass: 353.45468
• Monoisotopic Mass: 353.19909373
• SMILES: [C@@H]1(O[C@H](C[C@H](C1)NC(=O)C)CC)c1c(OCc2ccccc2)cccc1
• Canonical SMILES: CC[C@H]1C[C@@H](NC(=O)C)C[C@H](O1)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C22H27NO3/c1-3-19-13-18(23-16(2)24)14-22(26-19)20-11-7-8-12-21(20)25-15-17-9-5-4-6-10-17/h4-12,18-19,22H,3,13-15H2,1-2H3,(H,23,24)/t18-,19+,22+/m1/s1
• InChIKey: SONASAPOOQGVCC-DXIQSLLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6S)-2-[2-(benzyloxy)phenyl]-6-ethyloxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6S)-2-[2-(benzyloxy)phenyl]-6-ethyloxan-4-yl]acetamide
• Synonyms: N-{(2S*,4R*,6S*)-2-[2-(benzyloxy)phenyl]-6-ethyltetrahydro-2H-pyran-4-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.575552
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.444713
• LogD (pH = 7.4): 3.4447134
• Log P: 3.4447134
• Molar Refractivity: 102.1395 cm^3
• Polarizability: 40.17992 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: 2.85
• LOG S: -4.21
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6