4-{[2-(pyridin-2-yl)quinolin-4-yl]formamido}butanoic acid

• ChemBase ID: 223568
• Molecular Formular: C19H17N3O3
• Molecular Mass: 335.35658
• Monoisotopic Mass: 335.12699142
• SMILES: c1(cc(nc2c1cccc2)c1ncccc1)C(=O)NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNC(=O)c1cc(nc2c1cccc2)c1ccccn1
• InChI: InChI=1S/C19H17N3O3/c23-18(24)9-5-11-21-19(25)14-12-17(16-8-3-4-10-20-16)22-15-7-2-1-6-13(14)15/h1-4,6-8,10,12H,5,9,11H2,(H,21,25)(H,23,24)
• InChIKey: KUYIERCPGWNGNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(pyridin-2-yl)quinolin-4-yl]formamido}butanoic acid
• IUPAC Traditional name: 4-{[2-(pyridin-2-yl)quinolin-4-yl]formamido}butanoic acid

Database IDs

• PubChem SID: 164279478
• PubChem CID: 49652325

CALCULATED PROPERTIES

• Acid pKa: 4.2967615
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1607041
• LogD (pH = 7.4): -0.57106054
• Log P: 2.1878073
• Molar Refractivity: 91.7287 cm^3
• Polarizability: 37.723186 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds