6-fluoro-N-(furan-2-ylmethyl)-2-oxo-N-(prop-2-yn-1-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 657760
• Molecular Formular: C18H15FN2O3
• Molecular Mass: 326.3217032
• Monoisotopic Mass: 326.10667057
• SMILES: C1(C(=O)N(Cc2occc2)CC#C)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: C#CCN(C(=O)C1CC(=O)Nc2c1cc(F)cc2)Cc1ccco1
• InChI: InChI=1S/C18H15FN2O3/c1-2-7-21(11-13-4-3-8-24-13)18(23)15-10-17(22)20-16-6-5-12(19)9-14(15)16/h1,3-6,8-9,15H,7,10-11H2,(H,20,22)
• InChIKey: DQXHOXIIIYRRTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-N-(furan-2-ylmethyl)-2-oxo-N-(prop-2-yn-1-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: 6-fluoro-N-(furan-2-ylmethyl)-2-oxo-N-(prop-2-yn-1-yl)-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: 6-fluoro-N-(2-furylmethyl)-2-oxo-N-prop-2-yn-1-yl-1,2,3,4-tetrahydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.933329
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5352776
• LogD (pH = 7.4): 1.5352775
• Log P: 1.5352776
• Molar Refractivity: 86.8415 cm^3
• Polarizability: 31.8208 Å^3
• Polar Surface Area: 62.55 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: 2.24
• LOG S: -3.5
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5