methyl 2-{[2-(propan-2-yl)quinolin-4-yl]formamido}acetate

• ChemBase ID: 222440
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: c1(cc(nc2c1cccc2)C(C)C)C(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)c1cc(nc2c1cccc2)C(C)C
• InChI: InChI=1S/C16H18N2O3/c1-10(2)14-8-12(16(20)17-9-15(19)21-3)11-6-4-5-7-13(11)18-14/h4-8,10H,9H2,1-3H3,(H,17,20)
• InChIKey: AGRGUNSNGVQJEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[2-(propan-2-yl)quinolin-4-yl]formamido}acetate
• IUPAC Traditional name: methyl 2-[(2-isopropylquinolin-4-yl)formamido]acetate

Database IDs

• PubChem SID: 164278350
• PubChem CID: 39378095

CALCULATED PROPERTIES

• Acid pKa: 14.991535
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2020783
• LogD (pH = 7.4): 2.2039623
• Log P: 2.2039864
• Molar Refractivity: 78.601 cm^3
• Polarizability: 31.510891 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds