2-(quinolin-2-ylformamido)ethyl benzoate

• ChemBase ID: 191821
• Molecular Formular: C19H16N2O3
• Molecular Mass: 320.34194
• Monoisotopic Mass: 320.11609238
• SMILES: n1c(C(=O)NCCOC(=O)c2ccccc2)ccc2c1cccc2
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)NCCOC(=O)c1ccccc1
• InChI: InChI=1S/C19H16N2O3/c22-18(17-11-10-14-6-4-5-9-16(14)21-17)20-12-13-24-19(23)15-7-2-1-3-8-15/h1-11H,12-13H2,(H,20,22)
• InChIKey: APGKAWZSECSXAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(quinolin-2-ylformamido)ethyl benzoate
• IUPAC Traditional name: 2-(quinolin-2-ylformamido)ethyl benzoate

Database IDs

• PubChem SID: 164247731
• PubChem CID: 3563696

CALCULATED PROPERTIES

• Acid pKa: 14.984522
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3962605
• LogD (pH = 7.4): 3.396265
• Log P: 3.396265
• Molar Refractivity: 89.6967 cm^3
• Polarizability: 35.640514 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds