2-amino-N-benzyl-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase ID: 122470
• Molecular Formular: C18H17N3O2
• Molecular Mass: 307.34648
• Monoisotopic Mass: 307.1320768
• SMILES: c1(c(n(c2c(c1=O)cccc2)C)N)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1c(=O)c2ccccc2n(c1N)C)NCc1ccccc1
• InChI: InChI=1S/C18H17N3O2/c1-21-14-10-6-5-9-13(14)16(22)15(17(21)19)18(23)20-11-12-7-3-2-4-8-12/h2-10H,11,19H2,1H3,(H,20,23)
• InChIKey: PDORJYKELDJGRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-benzyl-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: 2-amino-N-benzyl-1-methyl-4-oxoquinoline-3-carboxamide
• Synonyms: 2-amino-N-benzyl-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

Database IDs

• PubChem SID: 162216823
• PubChem CID: 7463343

CALCULATED PROPERTIES

• Acid pKa: 14.948489
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0107281
• LogD (pH = 7.4): 2.0130825
• Log P: 2.0131128
• Molar Refractivity: 99.5953 cm^3
• Polarizability: 33.52638 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true