2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]-N-[3-(furan-2-yl)-4-phenylbutyl]acetamide

• ChemBase ID: 197204
• Molecular Formular: C29H34ClNO3
• Molecular Mass: 480.03816
• Monoisotopic Mass: 479.22272163
• SMILES: C1(CC(=O)NCCC(c2occc2)Cc2ccccc2)(c2ccc(cc2)Cl)CC(OCC1)(C)C
• Canonical SMILES: O=C(CC1(CCOC(C1)(C)C)c1ccc(cc1)Cl)NCCC(c1ccco1)Cc1ccccc1
• InChI: InChI=1S/C29H34ClNO3/c1-28(2)21-29(15-18-34-28,24-10-12-25(30)13-11-24)20-27(32)31-16-14-23(26-9-6-17-33-26)19-22-7-4-3-5-8-22/h3-13,17,23H,14-16,18-21H2,1-2H3,(H,31,32)
• InChIKey: NNHQZCXHSUMHBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]-N-[3-(furan-2-yl)-4-phenylbutyl]acetamide
• IUPAC Traditional name: 2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]-N-[3-(furan-2-yl)-4-phenylbutyl]acetamide

Database IDs

• PubChem SID: 164253114
• PubChem CID: 4324346

CALCULATED PROPERTIES

• Acid pKa: 15.117743
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.8434267
• LogD (pH = 7.4): 5.84343
• Log P: 5.84343
• Molar Refractivity: 136.8014 cm^3
• Polarizability: 53.274117 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds