N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-methyl-2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamide

• ChemBase ID: 218319
• Molecular Formular: C21H25NO6S
• Molecular Mass: 419.4913
• Monoisotopic Mass: 419.14025853
• SMILES: S1(=O)(=O)CC(N(C(=O)Cc2c(=O)oc3c(c2C)ccc(c3)OCC(=C)C)C)CC1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N(C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C21H25NO6S/c1-13(2)11-27-16-5-6-17-14(3)18(21(24)28-19(17)9-16)10-20(23)22(4)15-7-8-29(25,26)12-15/h5-6,9,15H,1,7-8,10-12H2,2-4H3
• InChIKey: LJVMKKLWHOQHEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-methyl-2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-methyl-2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetamide

Database IDs

• PubChem SID: 164274229
• PubChem CID: 16408290

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.84006447
• LogD (pH = 7.4): 0.8400645
• Log P: 0.8400646
• Molar Refractivity: 108.5286 cm^3
• Polarizability: 42.93062 Å^3
• Polar Surface Area: 89.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.742273

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds