7-fluoro-2-methyl-N-[2-(pyridin-3-yl)ethyl]quinoline-4-carboxamide

• ChemBase ID: 861719
• Molecular Formular: C18H16FN3O
• Molecular Mass: 309.3375432
• Monoisotopic Mass: 309.12774037
• SMILES: c12c(c(C(=O)NCCc3cnccc3)cc(n1)C)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NCCc1cccnc1)C
• InChI: InChI=1S/C18H16FN3O/c1-12-9-16(15-5-4-14(19)10-17(15)22-12)18(23)21-8-6-13-3-2-7-20-11-13/h2-5,7,9-11H,6,8H2,1H3,(H,21,23)
• InChIKey: KOPMCIQZOOQGEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2-methyl-N-[2-(pyridin-3-yl)ethyl]quinoline-4-carboxamide
• IUPAC Traditional name: 7-fluoro-2-methyl-N-[2-(pyridin-3-yl)ethyl]quinoline-4-carboxamide
• Synonyms: 7-fluoro-2-methyl-N-[2-(3-pyridinyl)ethyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.044448
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1825914
• LogD (pH = 7.4): 2.2734294
• Log P: 2.274751
• Molar Refractivity: 85.973 cm^3
• Polarizability: 33.565926 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.12
• LOG S: -1.97
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4