1-methyl-2-oxo-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,2-dihydroquinoline-3-carboxamide

• ChemBase ID: 691234
• Molecular Formular: C18H14F3N3O2
• Molecular Mass: 361.3178696
• Monoisotopic Mass: 361.10381136
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(c1cc2ccccc2n(c1=O)C)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C18H14F3N3O2/c1-24-14-8-3-2-6-11(14)10-12(17(24)26)16(25)23-15(18(19,20)21)13-7-4-5-9-22-13/h2-10,15H,1H3,(H,23,25)
• InChIKey: QTNJBTXKZJOELQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-oxo-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,2-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: 1-methyl-2-oxo-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]quinoline-3-carboxamide
• Synonyms: 1-methyl-2-oxo-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-1,2-dihydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.209162
• Log P: 2.22051
• Molar Refractivity: 88.3172 cm^3
• Polarizability: 32.703022 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.9274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2122025

供应商提供(Chembridge)

• Log P: 2.1
• LOG S: -2.33
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1