2-{1'-acetyl-4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-7-yloxy}-N-(3-bromophenyl)acetamide

• ChemBase ID: 219723
• Molecular Formular: C23H23BrN2O5
• Molecular Mass: 487.34312
• Monoisotopic Mass: 486.07903385
• SMILES: c12c(C(=O)CC3(O1)CCN(C(=O)C)CC3)ccc(c2)OCC(=O)Nc1cc(Br)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)Br)COc1ccc2c(c1)OC1(CC2=O)CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H23BrN2O5/c1-15(27)26-9-7-23(8-10-26)13-20(28)19-6-5-18(12-21(19)31-23)30-14-22(29)25-17-4-2-3-16(24)11-17/h2-6,11-12H,7-10,13-14H2,1H3,(H,25,29)
• InChIKey: OZNZQRXCDFOACL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1'-acetyl-4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-7-yloxy}-N-(3-bromophenyl)acetamide
• IUPAC Traditional name: 2-{1'-acetyl-4-oxo-3H-spiro[1-benzopyran-2,4'-piperidine]-7-yloxy}-N-(3-bromophenyl)acetamide

Database IDs

• PubChem SID: 164275633
• PubChem CID: 16409615

CALCULATED PROPERTIES

• Acid pKa: 12.47991
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0123987
• LogD (pH = 7.4): 2.012396
• Log P: 2.0123997
• Molar Refractivity: 119.1241 cm^3
• Polarizability: 45.38046 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds