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

• ChemBase ID: 221143
• Molecular Formular: C25H27N3O6
• Molecular Mass: 465.49838
• Monoisotopic Mass: 465.1899856
• SMILES: c12c(C(=O)CC3(O1)CCN(C(=O)C)CC3)ccc(c2)OCC(=O)Nc1ccc(NC(=O)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)NC(=O)C)COc1ccc2c(c1)OC1(CC2=O)CCN(CC1)C(=O)C
• InChI: InChI=1S/C25H27N3O6/c1-16(29)26-18-3-5-19(6-4-18)27-24(32)15-33-20-7-8-21-22(31)14-25(34-23(21)13-20)9-11-28(12-10-25)17(2)30/h3-8,13H,9-12,14-15H2,1-2H3,(H,26,29)(H,27,32)
• InChIKey: DGFOHUWXYRVRFQ-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-(4-acetamidophenyl)acetamide
• IUPAC Traditional name: 2-{1'-acetyl-4-oxo-3H-spiro[1-benzopyran-2,4'-piperidine]-7-yloxy}-N-(4-acetamidophenyl)acetamide

Database IDs

• PubChem SID: 164277053
• PubChem CID: 42507265

CALCULATED PROPERTIES

• Acid pKa: 12.604283
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.48135656
• LogD (pH = 7.4): 0.48135465
• Log P: 0.4813573
• Molar Refractivity: 126.3643 cm^3
• Polarizability: 47.46773 Å^3
• Polar Surface Area: 114.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds