methyl 2-{[2-(3,4-dimethoxyphenyl)quinolin-4-yl]formamido}acetate

• ChemBase ID: 222305
• Molecular Formular: C21H20N2O5
• Molecular Mass: 380.3939
• Monoisotopic Mass: 380.13722175
• SMILES: c1(cc(nc2c1cccc2)c1cc(c(cc1)OC)OC)C(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)c1cc(nc2c1cccc2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H20N2O5/c1-26-18-9-8-13(10-19(18)27-2)17-11-15(21(25)22-12-20(24)28-3)14-6-4-5-7-16(14)23-17/h4-11H,12H2,1-3H3,(H,22,25)
• InChIKey: CFCABEFRDRDBPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[2-(3,4-dimethoxyphenyl)quinolin-4-yl]formamido}acetate
• IUPAC Traditional name: methyl 2-{[2-(3,4-dimethoxyphenyl)quinolin-4-yl]formamido}acetate

Database IDs

• PubChem SID: 164278215
• PubChem CID: 26796187

CALCULATED PROPERTIES

• Acid pKa: 15.207424
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5466158
• LogD (pH = 7.4): 2.5468247
• Log P: 2.5468273
• Molar Refractivity: 102.4987 cm^3
• Polarizability: 42.05123 Å^3
• Polar Surface Area: 86.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds