N-benzyl-N-{2-[(4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl}acetamide

• ChemBase ID: 186925
• Molecular Formular: C26H35NO3
• Molecular Mass: 409.561
• Monoisotopic Mass: 409.26169399
• SMILES: [C@@]1(c2ccc(cc2)OC)(CC(OCC1)(CC)C)CCN(C(=O)C)Cc1ccccc1
• Canonical SMILES: CCC1(C)OCC[C@@](C1)(CCN(C(=O)C)Cc1ccccc1)c1ccc(cc1)OC
• InChI: InChI=1S/C26H35NO3/c1-5-25(3)20-26(16-18-30-25,23-11-13-24(29-4)14-12-23)15-17-27(21(2)28)19-22-9-7-6-8-10-22/h6-14H,5,15-20H2,1-4H3/t25?,26-/m1/s1
• InChIKey: XCOBOYRGTGMSAO-FXDYGKIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-{2-[(4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl}acetamide
• IUPAC Traditional name: N-benzyl-N-{2-[(4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl}acetamide

Database IDs

• PubChem SID: 164242835
• PubChem CID: 16396693

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.425792
• LogD (pH = 7.4): 4.4257927
• Log P: 4.4257927
• Molar Refractivity: 121.4577 cm^3
• Polarizability: 47.561817 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers
• Classification: Derivatives & analogs of Natural Compounds