N-[(4-chlorophenyl)methyl]-N-{2-[(2S)-2-ethyl-2-methyl-4-phenyloxan-4-yl]ethyl}acetamide

• ChemBase ID: 191832
• Molecular Formular: C25H32ClNO2
• Molecular Mass: 413.98008
• Monoisotopic Mass: 413.21215695
• SMILES: C1(C[C@@](OCC1)(CC)C)(CCN(C(=O)C)Cc1ccc(Cl)cc1)c1ccccc1
• Canonical SMILES: CC[C@]1(C)OCCC(C1)(CCN(C(=O)C)Cc1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C25H32ClNO2/c1-4-24(3)19-25(15-17-29-24,22-8-6-5-7-9-22)14-16-27(20(2)28)18-21-10-12-23(26)13-11-21/h5-13H,4,14-19H2,1-3H3/t24-,25?/m0/s1
• InChIKey: SEDUJWPTPLVMLK-SKCDSABHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chlorophenyl)methyl]-N-{2-[(2S)-2-ethyl-2-methyl-4-phenyloxan-4-yl]ethyl}acetamide
• IUPAC Traditional name: N-[(4-chlorophenyl)methyl]-N-{2-[(2S)-2-ethyl-2-methyl-4-phenyloxan-4-yl]ethyl}acetamide

Database IDs

• PubChem SID: 164247742
• PubChem CID: 16397739

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.187508
• LogD (pH = 7.4): 5.1875086
• Log P: 5.1875086
• Molar Refractivity: 119.7993 cm^3
• Polarizability: 46.895638 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds