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

• ChemBase ID: 204049
• Molecular Formular: C19H17NO5
• Molecular Mass: 339.34198
• Monoisotopic Mass: 339.11067265
• SMILES: c12oc(=O)cc(c1ccc(c2)OC)CNc1c(C(=O)OC)cccc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2CNc1ccccc1C(=O)OC
• InChI: InChI=1S/C19H17NO5/c1-23-13-7-8-14-12(9-18(21)25-17(14)10-13)11-20-16-6-4-3-5-15(16)19(22)24-2/h3-10,20H,11H2,1-2H3
• InChIKey: DWENLMUFTKMYIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259959
• PubChem CID: 1767623

CALCULATED PROPERTIES

• Acid pKa: 16.377533
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2623386
• LogD (pH = 7.4): 3.2623892
• Log P: 3.2623897
• Molar Refractivity: 94.0843 cm^3
• Polarizability: 35.225597 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds