ethyl 2-{[(7-methoxy-2-oxo-2H-chromen-4-yl)methyl]amino}benzoate

• ChemBase ID: 205652
• Molecular Formular: C20H19NO5
• Molecular Mass: 353.36856
• Monoisotopic Mass: 353.12632271
• SMILES: c12oc(=O)cc(c1ccc(c2)OC)CNc1c(C(=O)OCC)cccc1
• Canonical SMILES: CCOC(=O)c1ccccc1NCc1cc(=O)oc2c1ccc(c2)OC
• InChI: InChI=1S/C20H19NO5/c1-3-25-20(23)16-6-4-5-7-17(16)21-12-13-10-19(22)26-18-11-14(24-2)8-9-15(13)18/h4-11,21H,3,12H2,1-2H3
• InChIKey: YQTZXJVHRAWKEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261562
• PubChem CID: 1774447

CALCULATED PROPERTIES

• Acid pKa: 16.37273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.619147
• LogD (pH = 7.4): 3.6191971
• Log P: 3.6191978
• Molar Refractivity: 98.8329 cm^3
• Polarizability: 37.062878 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds