N-(1-benzothiophen-5-ylmethyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 547455
• Molecular Formular: C17H16N2O2S
• Molecular Mass: 312.38614
• Monoisotopic Mass: 312.09324876
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1cc2c(scc2)cc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C17H16N2O2S/c1-10-7-11(2)19-17(21)15(10)16(20)18-9-12-3-4-14-13(8-12)5-6-22-14/h3-8H,9H2,1-2H3,(H,18,20)(H,19,21)
• InChIKey: KMXALEQZAAHEQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzothiophen-5-ylmethyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(1-benzothiophen-5-ylmethyl)-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-(1-benzothien-5-ylmethyl)-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.034824
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0667691
• LogD (pH = 7.4): 2.0666811
• Log P: 2.0667703
• Molar Refractivity: 88.8923 cm^3
• Polarizability: 34.264084 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.49
• LOG S: -4.46
• Polar Surface Area: 61.96 Å^2
• Rotatable Bonds: 3