6-fluoro-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 848593
• Molecular Formular: C17H16FN3O2S
• Molecular Mass: 345.3912432
• Monoisotopic Mass: 345.09472599
• SMILES: c1(c2c([nH]c(=O)c1)ccc(c2)F)C(=O)NCCCc1c(ncs1)C
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)NCCCc1scnc1C
• InChI: InChI=1S/C17H16FN3O2S/c1-10-15(24-9-20-10)3-2-6-19-17(23)13-8-16(22)21-14-5-4-11(18)7-12(13)14/h4-5,7-9H,2-3,6H2,1H3,(H,19,23)(H,21,22)
• InChIKey: NBIQMWXHTLWDKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: 6-fluoro-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: 6-fluoro-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.480606
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0276337
• LogD (pH = 7.4): 2.0279658
• Log P: 2.0279703
• Molar Refractivity: 91.9203 cm^3
• Polarizability: 33.58351 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.9
• LOG S: -3.34
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 5