methyl 2-{7-[(diethylcarbamoyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate

• ChemBase ID: 197103
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N(CC)CC)C)CC(=O)OC
• Canonical SMILES: CCN(C(=O)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)OC)CC
• InChI: InChI=1S/C20H25NO6/c1-6-21(7-2)17(22)11-26-16-9-8-14-12(3)15(10-18(23)25-5)20(24)27-19(14)13(16)4/h8-9H,6-7,10-11H2,1-5H3
• InChIKey: VHYGGFFZKIZZSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{7-[(diethylcarbamoyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate
• IUPAC Traditional name: methyl 2-{7-[(diethylcarbamoyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl}acetate

Database IDs

• PubChem SID: 164253013
• PubChem CID: 1750373

CALCULATED PROPERTIES

• Acid pKa: 16.591259
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9362845
• LogD (pH = 7.4): 1.9362845
• Log P: 1.9362845
• Molar Refractivity: 99.925 cm^3
• Polarizability: 38.574017 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds