N-[(2S,4R,6S)-2-ethyl-6-[2-(2-phenylethynyl)phenyl]oxan-4-yl]acetamide

• ChemBase ID: 621674
• Molecular Formular: C23H25NO2
• Molecular Mass: 347.4501
• Monoisotopic Mass: 347.18852905
• SMILES: [C@@H]1(O[C@H](C[C@H](C1)NC(=O)C)CC)c1c(C#Cc2ccccc2)cccc1
• Canonical SMILES: CC[C@H]1C[C@@H](NC(=O)C)C[C@H](O1)c1ccccc1C#Cc1ccccc1
• InChI: InChI=1S/C23H25NO2/c1-3-21-15-20(24-17(2)25)16-23(26-21)22-12-8-7-11-19(22)14-13-18-9-5-4-6-10-18/h4-12,20-21,23H,3,15-16H2,1-2H3,(H,24,25)/t20-,21+,23+/m1/s1
• InChIKey: YWJCSNOXHNWGFI-GIWBLDEGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.402696
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9989808
• LogD (pH = 7.4): 3.9989808
• Log P: 3.9989808
• Molar Refractivity: 98.9003 cm^3
• Polarizability: 40.247543 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: -4.29
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5