2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[3-(morpholin-4-yl)propyl]acetamide

• ChemBase ID: 216272
• Molecular Formular: C24H32N2O5
• Molecular Mass: 428.52128
• Monoisotopic Mass: 428.23112213
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CC(=O)NCCCN1CCOCC1
• Canonical SMILES: CC(=C)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C24H32N2O5/c1-16(2)15-30-21-7-6-19-17(3)20(24(28)31-23(19)18(21)4)14-22(27)25-8-5-9-26-10-12-29-13-11-26/h6-7H,1,5,8-15H2,2-4H3,(H,25,27)
• InChIKey: XGQXTVZGVQQYFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[3-(morpholin-4-yl)propyl]acetamide
• IUPAC Traditional name: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-[3-(morpholin-4-yl)propyl]acetamide

Database IDs

• PubChem SID: 164272182
• PubChem CID: 8015971

CALCULATED PROPERTIES

• Acid pKa: 14.761691
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.69666636
• LogD (pH = 7.4): 2.0631683
• Log P: 2.20983
• Molar Refractivity: 120.0811 cm^3
• Polarizability: 46.38457 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds