N-[(2S,4R,6S)-2-(4-ethoxyphenyl)-6-ethyloxan-4-yl]benzamide

• ChemBase ID: 326729
• Molecular Formular: C22H27NO3
• Molecular Mass: 353.45468
• Monoisotopic Mass: 353.19909373
• SMILES: C(=O)(N[C@H]1C[C@H](O[C@H](C1)CC)c1ccc(cc1)OCC)c1ccccc1
• Canonical SMILES: CCOc1ccc(cc1)[C@@H]1C[C@@H](C[C@@H](O1)CC)NC(=O)c1ccccc1
• InChI: InChI=1S/C22H27NO3/c1-3-19-14-18(23-22(24)17-8-6-5-7-9-17)15-21(26-19)16-10-12-20(13-11-16)25-4-2/h5-13,18-19,21H,3-4,14-15H2,1-2H3,(H,23,24)/t18-,19+,21+/m1/s1
• InChIKey: GAVQLPJWRLKUOE-DYXWJJEUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6S)-2-(4-ethoxyphenyl)-6-ethyloxan-4-yl]benzamide
• IUPAC Traditional name: N-[(2S,4R,6S)-2-(4-ethoxyphenyl)-6-ethyloxan-4-yl]benzamide
• Synonyms: N-[(2S*,4R*,6S*)-2-(4-ethoxyphenyl)-6-ethyltetrahydro-2H-pyran-4-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.095433
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9312222
• LogD (pH = 7.4): 3.9312224
• Log P: 3.9312227
• Molar Refractivity: 102.946 cm^3
• Polarizability: 39.963844 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: 3.55
• LOG S: -4.81
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6