N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase ID: 559535
• Molecular Formular: C19H19NO5
• Molecular Mass: 341.35786
• Monoisotopic Mass: 341.12632271
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)Nc1cc2c(oc(=O)cc2C)cc1C
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)Nc1cc2c(C)cc(=O)oc2cc1C
• InChI: InChI=1S/C19H19NO5/c1-10-6-17(22)24-15-5-11(2)14(8-13(10)15)20-18(23)16-7-12(21)9-19(3,4)25-16/h5-8H,9H2,1-4H3,(H,20,23)
• InChIKey: WPWZWMUENSGEFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC Traditional name: N-(4,7-dimethyl-2-oxochromen-6-yl)-6,6-dimethyl-4-oxo-5H-pyran-2-carboxamide
• Synonyms: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.858003
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.575606
• LogD (pH = 7.4): 2.5756047
• Log P: 2.575606
• Molar Refractivity: 95.1651 cm^3
• Polarizability: 35.056232 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.94
• LOG S: -3.35
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 2