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

• ChemBase ID: 220832
• Molecular Formular: C24H28N2O6
• Molecular Mass: 440.48892
• Monoisotopic Mass: 440.19473663
• SMILES: c12c(C(=O)CC3(O1)CCN(C(=O)C)CC3)ccc(c2)OCC(=O)NCCCc1occc1
• Canonical SMILES: O=C(COc1ccc2c(c1)OC1(CC2=O)CCN(CC1)C(=O)C)NCCCc1ccco1
• InChI: InChI=1S/C24H28N2O6/c1-17(27)26-11-8-24(9-12-26)15-21(28)20-7-6-19(14-22(20)32-24)31-16-23(29)25-10-2-4-18-5-3-13-30-18/h3,5-7,13-14H,2,4,8-12,15-16H2,1H3,(H,25,29)
• InChIKey: ZDTYDLDJXOKMHN-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-(furan-2-yl)propyl]acetamide
• IUPAC Traditional name: 2-{1'-acetyl-4-oxo-3H-spiro[1-benzopyran-2,4'-piperidine]-7-yloxy}-N-[3-(furan-2-yl)propyl]acetamide

Database IDs

• PubChem SID: 164276742
• PubChem CID: 42506897

CALCULATED PROPERTIES

• Acid pKa: 14.1005945
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5881199
• LogD (pH = 7.4): 0.5881206
• Log P: 0.5881207
• Molar Refractivity: 116.4564 cm^3
• Polarizability: 44.99147 Å^3
• Polar Surface Area: 98.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds