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

• ChemBase ID: 359315
• Molecular Formular: C20H16FN3O2S
• Molecular Mass: 381.4233432
• Monoisotopic Mass: 381.09472599
• SMILES: c1(ncc(s1)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)F)c1ccccc1
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCc1cnc(s1)c1ccccc1)F
• InChI: InChI=1S/C20H16FN3O2S/c21-13-6-7-17-15(8-13)16(9-18(25)24-17)19(26)22-10-14-11-23-20(27-14)12-4-2-1-3-5-12/h1-8,11,16H,9-10H2,(H,22,26)(H,24,25)
• InChIKey: RAOVQUQKWMGVFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: 6-fluoro-2-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: 6-fluoro-2-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,2,3,4-tetrahydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.784636
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.839046
• LogD (pH = 7.4): 2.8392713
• Log P: 2.8392744
• Molar Refractivity: 112.0678 cm^3
• Polarizability: 38.535168 Å^3
• Polar Surface Area: 71.09 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: 2.87
• LOG S: -4.43
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4