5-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione

• ChemBase ID: 222384
• Molecular Formular: C21H18N2O7
• Molecular Mass: 410.37682
• Monoisotopic Mass: 410.11140093
• SMILES: N1(C(=O)NC(=O)C(C1=O)C1c2c(C(=O)O1)c(c(cc2)OC)OC)c1c(C)cccc1
• Canonical SMILES: COc1ccc2c(c1OC)C(=O)OC2C1C(=O)NC(=O)N(C1=O)c1ccccc1C
• InChI: InChI=1S/C21H18N2O7/c1-10-6-4-5-7-12(10)23-19(25)15(18(24)22-21(23)27)16-11-8-9-13(28-2)17(29-3)14(11)20(26)30-16/h4-9,15-16H,1-3H3,(H,22,24,27)
• InChIKey: NOCKKTWDROTOSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164278294
• PubChem CID: 42649008

CALCULATED PROPERTIES

• Acid pKa: 3.4808235
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.41672933
• LogD (pH = 7.4): 0.08382572
• Log P: 2.1771796
• Molar Refractivity: 103.0127 cm^3
• Polarizability: 39.643883 Å^3
• Polar Surface Area: 111.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Lactone form in DMSO & Tautomers
• Classification: Derivatives & analogs of Natural Compounds