8-fluoro-N-methyl-N-(quinoxalin-6-ylmethyl)quinoline-2-carboxamide

• ChemBase ID: 519104
• Molecular Formular: C20H15FN4O
• Molecular Mass: 346.3577032
• Monoisotopic Mass: 346.12298934
• SMILES: n1c(C(=O)N(Cc2cc3nccnc3cc2)C)ccc2c1c(F)ccc2
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)N(Cc1ccc2c(c1)nccn2)C
• InChI: InChI=1S/C20H15FN4O/c1-25(12-13-5-7-16-18(11-13)23-10-9-22-16)20(26)17-8-6-14-3-2-4-15(21)19(14)24-17/h2-11H,12H2,1H3
• InChIKey: YQTFMQJSGQWNHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-N-methyl-N-(quinoxalin-6-ylmethyl)quinoline-2-carboxamide
• IUPAC Traditional name: 8-fluoro-N-methyl-N-(quinoxalin-6-ylmethyl)quinoline-2-carboxamide
• Synonyms: 8-fluoro-N-methyl-N-(6-quinoxalinylmethyl)-2-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.007686
• LogD (pH = 7.4): 3.00775
• Log P: 3.0077507
• Molar Refractivity: 94.7005 cm^3
• Polarizability: 38.44368 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.67
• LOG S: -4.26
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 3