2-benzyl-N-(quinoxalin-6-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 375737
• Molecular Formular: C19H14N4OS
• Molecular Mass: 346.40566
• Monoisotopic Mass: 346.08883209
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)Nc1cc2nccnc2cc1
• Canonical SMILES: O=C(c1csc(n1)Cc1ccccc1)Nc1ccc2c(c1)nccn2
• InChI: InChI=1S/C19H14N4OS/c24-19(22-14-6-7-15-16(11-14)21-9-8-20-15)17-12-25-18(23-17)10-13-4-2-1-3-5-13/h1-9,11-12H,10H2,(H,22,24)
• InChIKey: HSTBTZBFVIZCNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-(quinoxalin-6-yl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-benzyl-N-(quinoxalin-6-yl)-1,3-thiazole-4-carboxamide
• Synonyms: 2-benzyl-N-6-quinoxalinyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.78212
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.392943
• LogD (pH = 7.4): 3.392839
• Log P: 3.3930109
• Molar Refractivity: 96.9829 cm^3
• Polarizability: 37.807266 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.56
• LOG S: -4.77
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 4