8-fluoro-4-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,4-dihydroquinoline-3-carboxamide

• ChemBase ID: 384955
• Molecular Formular: C18H17FN4O2S
• Molecular Mass: 372.4165832
• Monoisotopic Mass: 372.10562502
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: O=C(c1c[nH]c2c(c1=O)cccc2F)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C18H17FN4O2S/c19-14-5-3-4-12-15(14)20-9-13(16(12)24)17(25)21-8-11-10-26-18(22-11)23-6-1-2-7-23/h3-5,9-10H,1-2,6-8H2,(H,20,24)(H,21,25)
• InChIKey: OVHJRCLYOJHFCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-4-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,4-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: 8-fluoro-4-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-quinoline-3-carboxamide
• Synonyms: 8-fluoro-4-oxo-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-1,4-dihydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.126947
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7494278
• LogD (pH = 7.4): 2.3395407
• Log P: 2.7594376
• Molar Refractivity: 98.77 cm^3
• Polarizability: 35.863224 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.96
• LOG S: -3.59
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4