8-fluoro-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]quinoline-2-carboxamide

• ChemBase ID: 431287
• Molecular Formular: C17H16FN3OS
• Molecular Mass: 329.3918432
• Monoisotopic Mass: 329.09981137
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCCCc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)CCCNC(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C17H16FN3OS/c1-11-10-23-15(20-11)6-3-9-19-17(22)14-8-7-12-4-2-5-13(18)16(12)21-14/h2,4-5,7-8,10H,3,6,9H2,1H3,(H,19,22)
• InChIKey: WDYQGRDSSGRHEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]quinoline-2-carboxamide
• IUPAC Traditional name: 8-fluoro-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]quinoline-2-carboxamide
• Synonyms: 8-fluoro-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.026821
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8469381
• LogD (pH = 7.4): 2.8472416
• Log P: 2.8472455
• Molar Refractivity: 86.9927 cm^3
• Polarizability: 34.09871 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.11
• LOG S: -4.26
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 5