N-{2-[(8-fluoro-4-oxo-1,4-dihydroquinolin-2-yl)formamido]ethyl}pyridine-3-carboxamide

• ChemBase ID: 688980
• Molecular Formular: C18H15FN4O3
• Molecular Mass: 354.3351032
• Monoisotopic Mass: 354.11281858
• SMILES: [nH]1c(cc(=O)c2c1c(F)ccc2)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)c(F)ccc2)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C18H15FN4O3/c19-13-5-1-4-12-15(24)9-14(23-16(12)13)18(26)22-8-7-21-17(25)11-3-2-6-20-10-11/h1-6,9-10H,7-8H2,(H,21,25)(H,22,26)(H,23,24)
• InChIKey: GITIPNOVZXNPKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(8-fluoro-4-oxo-1,4-dihydroquinolin-2-yl)formamido]ethyl}pyridine-3-carboxamide
• IUPAC Traditional name: N-{2-[(8-fluoro-4-oxo-1H-quinolin-2-yl)formamido]ethyl}pyridine-3-carboxamide
• Synonyms: 8-fluoro-4-oxo-N-{2-[(pyridin-3-ylcarbonyl)amino]ethyl}-1,4-dihydroquinoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3520327
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7844829
• LogD (pH = 7.4): 0.4930842
• Log P: 0.79535663
• Molar Refractivity: 95.1665 cm^3
• Polarizability: 34.08968 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.57
• LOG S: -3.12
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 5