N-[(2R,4S,6S)-2-ethyl-6-(2-phenylethyl)oxan-4-yl]benzamide

• ChemBase ID: 724523
• Molecular Formular: C22H27NO2
• Molecular Mass: 337.45528
• Monoisotopic Mass: 337.20417911
• SMILES: C(=O)(N[C@@H]1C[C@@H](O[C@@H](C1)CC)CCc1ccccc1)c1ccccc1
• Canonical SMILES: CC[C@H]1O[C@@H](CCc2ccccc2)C[C@H](C1)NC(=O)c1ccccc1
• InChI: InChI=1S/C22H27NO2/c1-2-20-15-19(23-22(24)18-11-7-4-8-12-18)16-21(25-20)14-13-17-9-5-3-6-10-17/h3-12,19-21H,2,13-16H2,1H3,(H,23,24)/t19-,20+,21-/m0/s1
• InChIKey: FDJHFSGKQHUNHE-HBMCJLEFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.095605
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4653153
• LogD (pH = 7.4): 4.465316
• Log P: 4.465316
• Molar Refractivity: 101.0902 cm^3
• Polarizability: 39.23116 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.01
• LOG S: -5.08
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6