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

• ChemBase ID: 217544
• Molecular Formular: C23H30N2O5
• Molecular Mass: 414.4947
• Monoisotopic Mass: 414.21547207
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)NCCCN1CCOCC1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C23H30N2O5/c1-16(2)15-29-18-5-6-19-17(3)20(23(27)30-21(19)13-18)14-22(26)24-7-4-8-25-9-11-28-12-10-25/h5-6,13H,1,4,7-12,14-15H2,2-3H3,(H,24,26)
• InChIKey: LAPZHSHCLZFXRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-methyl-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-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-[3-(morpholin-4-yl)propyl]acetamide

Database IDs

• PubChem SID: 164273454
• PubChem CID: 8016816

CALCULATED PROPERTIES

• Acid pKa: 14.733474
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.18324494
• LogD (pH = 7.4): 1.549747
• Log P: 1.6964087
• Molar Refractivity: 115.0399 cm^3
• Polarizability: 44.619728 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