N-(2,1,3-benzothiadiazol-5-ylmethyl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 703723
• Molecular Formular: C15H14N4O2S
• Molecular Mass: 314.36226
• Monoisotopic Mass: 314.08374671
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1cc2c(nsn2)cc1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C15H14N4O2S/c1-8-5-11(15(21)17-9(8)2)14(20)16-7-10-3-4-12-13(6-10)19-22-18-12/h3-6H,7H2,1-2H3,(H,16,20)(H,17,21)
• InChIKey: LIGPNRYMGZFDHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.003334
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3343731
• LogD (pH = 7.4): 1.3342787
• Log P: 1.3343745
• Molar Refractivity: 86.0346 cm^3
• Polarizability: 32.578587 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.08
• LOG S: -2.42
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3