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

• ChemBase ID: 185786
• Molecular Formular: C16H16N2O7
• Molecular Mass: 348.30744
• Monoisotopic Mass: 348.09575086
• SMILES: N1(C(=O)N(C(=O)C(C1=O)C1c2c(C(=O)O1)c(c(cc2)OC)OC)C)C
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2C1C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C16H16N2O7/c1-17-13(19)10(14(20)18(2)16(17)22)11-7-5-6-8(23-3)12(24-4)9(7)15(21)25-11/h5-6,10-11H,1-4H3
• InChIKey: CZZVXEHPTUEROO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241696
• PubChem CID: 3337103

CALCULATED PROPERTIES

• Acid pKa: 1.8073043
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.8588667
• LogD (pH = 7.4): -1.8695756
• Log P: 0.22947586
• Molar Refractivity: 83.0906 cm^3
• Polarizability: 32.080353 Å^3
• Polar Surface Area: 102.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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