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

• ChemBase ID: 617339
• Molecular Formular: C21H17N3O2S
• Molecular Mass: 375.44358
• Monoisotopic Mass: 375.1041478
• SMILES: c1(C(=O)N(Cc2sc(nc2)c2ccccc2)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N(Cc1cnc(s1)c1ccccc1)C
• InChI: InChI=1S/C21H17N3O2S/c1-24(13-15-12-22-20(27-15)14-7-3-2-4-8-14)21(26)17-11-19(25)23-18-10-6-5-9-16(17)18/h2-12H,13H2,1H3,(H,23,25)
• InChIKey: KBHSPKPZIOFZBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.376856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2688873
• LogD (pH = 7.4): 3.2691114
• Log P: 3.2691147
• Molar Refractivity: 117.6007 cm^3
• Polarizability: 40.519188 Å^3
• Polar Surface Area: 62.3 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: 2.98
• LOG S: -4.48
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4