3-{[2-(3,4-dimethoxyphenyl)quinolin-4-yl]formamido}propanoic acid

• ChemBase ID: 223331
• Molecular Formular: C21H20N2O5
• Molecular Mass: 380.3939
• Monoisotopic Mass: 380.13722175
• SMILES: c1(cc(nc2c1cccc2)c1cc(c(cc1)OC)OC)C(=O)NCCC(=O)O
• Canonical SMILES: COc1cc(ccc1OC)c1nc2ccccc2c(c1)C(=O)NCCC(=O)O
• InChI: InChI=1S/C21H20N2O5/c1-27-18-8-7-13(11-19(18)28-2)17-12-15(21(26)22-10-9-20(24)25)14-5-3-4-6-16(14)23-17/h3-8,11-12H,9-10H2,1-2H3,(H,22,26)(H,24,25)
• InChIKey: RWKSGAALMNVKFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279241
• PubChem CID: 49652143

CALCULATED PROPERTIES

• Acid pKa: 4.1761107
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2875831
• LogD (pH = 7.4): -0.4176843
• Log P: 2.5413015
• Molar Refractivity: 102.429 cm^3
• Polarizability: 41.794872 Å^3
• Polar Surface Area: 97.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds