6-fluoro-N,2-dimethyl-N-(prop-2-yn-1-yl)quinoline-4-carboxamide

• ChemBase ID: 577708
• Molecular Formular: C15H13FN2O
• Molecular Mass: 256.2749232
• Monoisotopic Mass: 256.10119127
• SMILES: c1(C(=O)N(CC#C)C)c2c(nc(c1)C)ccc(c2)F
• Canonical SMILES: CN(C(=O)c1cc(C)nc2c1cc(F)cc2)CC#C
• InChI: InChI=1S/C15H13FN2O/c1-4-7-18(3)15(19)13-8-10(2)17-14-6-5-11(16)9-12(13)14/h1,5-6,8-9H,7H2,2-3H3
• InChIKey: SEYABUGZRQLGID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-N,2-dimethyl-N-(prop-2-yn-1-yl)quinoline-4-carboxamide
• IUPAC Traditional name: 6-fluoro-N,2-dimethyl-N-(prop-2-yn-1-yl)quinoline-4-carboxamide
• Synonyms: 6-fluoro-N,2-dimethyl-N-prop-2-yn-1-ylquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 1.931048
• Molar Refractivity: 71.2392 cm^3
• Polarizability: 27.457418 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9305536
• LogD (pH = 7.4): 1.9310418

供应商提供(Chembridge)

• Log P: 2.16
• LOG S: -2.91
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 0