2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]acetamide

• ChemBase ID: 219078
• Molecular Formular: C24H32N2O4
• Molecular Mass: 412.52188
• Monoisotopic Mass: 412.23620751
• SMILES: c1(c(c(=O)oc2c1c(OCC(=C)C)cc(c2)C)CC(=O)NCC1N(CCC1)CC)C
• Canonical SMILES: CCN1CCCC1CNC(=O)Cc1c(=O)oc2c(c1C)c(OCC(=C)C)cc(c2)C
• InChI: InChI=1S/C24H32N2O4/c1-6-26-9-7-8-18(26)13-25-22(27)12-19-17(5)23-20(29-14-15(2)3)10-16(4)11-21(23)30-24(19)28/h10-11,18H,2,6-9,12-14H2,1,3-5H3,(H,25,27)
• InChIKey: JDICKYOKQGYCEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]acetamide

Database IDs

• PubChem SID: 164274988
• PubChem CID: 16408998

CALCULATED PROPERTIES

• Acid pKa: 14.698111
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.056573074
• LogD (pH = 7.4): 1.7031486
• Log P: 3.1907432
• Molar Refractivity: 118.101 cm^3
• Polarizability: 45.68539 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds