ethyl 3-{7-[(diethylcarbamoyl)methoxy]-4-methyl-2-oxo-2H-chromen-3-yl}propanoate

• ChemBase ID: 195368
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)N(CC)CC)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)N(CC)CC
• InChI: InChI=1S/C21H27NO6/c1-5-22(6-2)19(23)13-27-15-8-9-16-14(4)17(10-11-20(24)26-7-3)21(25)28-18(16)12-15/h8-9,12H,5-7,10-11,13H2,1-4H3
• InChIKey: NXLZJLYDQIWJCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251278
• PubChem CID: 1748834

CALCULATED PROPERTIES

• Acid pKa: 16.591719
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2242398
• LogD (pH = 7.4): 2.2242398
• Log P: 2.2242398
• Molar Refractivity: 104.2334 cm^3
• Polarizability: 40.48085 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds