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

• ChemBase ID: 187761
• Molecular Formular: C20H24N2O7
• Molecular Mass: 404.41376
• Monoisotopic Mass: 404.15835112
• SMILES: N1(C(=O)C(C(=O)NC1=O)C1c2c(C(=O)O1)c(c(cc2)OC)OC)CCCCCC
• Canonical SMILES: CCCCCCN1C(=O)NC(=O)C(C1=O)C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C20H24N2O7/c1-4-5-6-7-10-22-18(24)14(17(23)21-20(22)26)15-11-8-9-12(27-2)16(28-3)13(11)19(25)29-15/h8-9,14-15H,4-7,10H2,1-3H3,(H,21,23,26)
• InChIKey: PKCLLYZKWMXFRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243671
• PubChem CID: 3832414

CALCULATED PROPERTIES

• Acid pKa: 1.8491813
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.13157508
• LogD (pH = 7.4): 0.119698614
• Log P: 2.218836
• Molar Refractivity: 101.2695 cm^3
• Polarizability: 39.36838 Å^3
• Polar Surface Area: 111.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereoisomers & Tautomers
• Classification: Derivatives & analogs of Natural Compounds