N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)acetamide

• ChemBase ID: 781470
• Molecular Formular: C17H17NO5S
• Molecular Mass: 347.38558
• Monoisotopic Mass: 347.08274365
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)Nc1cc2c(oc(=O)cc2C)cc1C
• Canonical SMILES: O=C(Nc1cc2c(C)cc(=O)oc2cc1C)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H17NO5S/c1-10-6-17(20)23-15-5-11(2)14(8-13(10)15)18-16(19)7-12-3-4-24(21,22)9-12/h3-6,8,12H,7,9H2,1-2H3,(H,18,19)
• InChIKey: ZXVIEZIZMZPQPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)acetamide
• IUPAC Traditional name: N-(4,7-dimethyl-2-oxochromen-6-yl)-2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)acetamide
• Synonyms: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-(1,1-dioxido-2,3-dihydro-3-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.664481
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0431988
• LogD (pH = 7.4): 1.0431986
• Log P: 1.0431988
• Molar Refractivity: 91.7576 cm^3
• Polarizability: 34.804344 Å^3
• Polar Surface Area: 89.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.23
• LOG S: -1.54
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 3