6-methyl-4-oxo-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-4H-pyran-2-carboxamide

• ChemBase ID: 613831
• Molecular Formular: C15H13N3O4
• Molecular Mass: 299.28142
• Monoisotopic Mass: 299.09060591
• SMILES: c1(cc(=O)cc(o1)C)C(=O)NCc1cc2[nH]c(=O)[nH]c2cc1
• Canonical SMILES: Cc1cc(=O)cc(o1)C(=O)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C15H13N3O4/c1-8-4-10(19)6-13(22-8)14(20)16-7-9-2-3-11-12(5-9)18-15(21)17-11/h2-6H,7H2,1H3,(H,16,20)(H2,17,18,21)
• InChIKey: JFYAAVOPDVSEEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-oxo-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-4H-pyran-2-carboxamide
• IUPAC Traditional name: 6-methyl-4-oxo-N-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)methyl]pyran-2-carboxamide
• Synonyms: 6-methyl-4-oxo-N-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-4H-pyran-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -0.23
• LOG S: -2.5
• Polar Surface Area: 107.96 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 3

JChem

• Molar Refractivity: 84.3282 cm^3
• Polarizability: 29.317524 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.638865
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.73424876
• LogD (pH = 7.4): 0.7342465
• Log P: 0.7342489