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

• ChemBase ID: 196185
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)N(C)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)N(C)C
• InChI: InChI=1S/C19H23NO6/c1-5-24-18(22)9-8-15-12(2)14-7-6-13(10-16(14)26-19(15)23)25-11-17(21)20(3)4/h6-7,10H,5,8-9,11H2,1-4H3
• InChIKey: MILGLQWQTGFTAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252095
• PubChem CID: 1800273

CALCULATED PROPERTIES

• Acid pKa: 16.648941
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5106238
• LogD (pH = 7.4): 1.5106238
• Log P: 1.5106238
• Molar Refractivity: 94.7362 cm^3
• Polarizability: 36.813595 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