1,4-dimethyl 2-{[(7-methyl-2-oxo-2H-chromen-4-yl)methyl]amino}benzene-1,4-dicarboxylate

• ChemBase ID: 199537
• Molecular Formular: C21H19NO6
• Molecular Mass: 381.37866
• Monoisotopic Mass: 381.12123733
• SMILES: c1(c(NCc2c3c(oc(=O)c2)cc(cc3)C)cc(C(=O)OC)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1NCc1cc(=O)oc2c1ccc(c2)C)C(=O)OC
• InChI: InChI=1S/C21H19NO6/c1-12-4-6-15-14(10-19(23)28-18(15)8-12)11-22-17-9-13(20(24)26-2)5-7-16(17)21(25)27-3/h4-10,22H,11H2,1-3H3
• InChIKey: QJMUWQDJVQBDKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2-{[(7-methyl-2-oxo-2H-chromen-4-yl)methyl]amino}benzene-1,4-dicarboxylate
• IUPAC Traditional name: 1,4-dimethyl 2-{[(7-methyl-2-oxochromen-4-yl)methyl]amino}benzene-1,4-dicarboxylate

Database IDs

• PubChem SID: 164255447
• PubChem CID: 1803833

CALCULATED PROPERTIES

• Acid pKa: 15.090579
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9369535
• LogD (pH = 7.4): 3.9369593
• Log P: 3.9369595
• Molar Refractivity: 104.6876 cm^3
• Polarizability: 38.912018 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds