3-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 225271
• Molecular Formular: C17H16N2O4
• Molecular Mass: 312.31994
• Monoisotopic Mass: 312.111007
• SMILES: n1(c(=O)c2c([nH]c1=O)cc(c(c2)OC)OC)Cc1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c(=O)n(c2=O)Cc1ccccc1
• InChI: InChI=1S/C17H16N2O4/c1-22-14-8-12-13(9-15(14)23-2)18-17(21)19(16(12)20)10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,18,21)
• InChIKey: QCADTBMRCFWAID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 3-benzyl-6,7-dimethoxy-1H-quinazoline-2,4-dione

Database IDs

• PubChem SID: 164281181
• PubChem CID: 4395311

CALCULATED PROPERTIES

• Acid pKa: 11.424779
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0297537
• LogD (pH = 7.4): 3.0297153
• Log P: 3.0297542
• Molar Refractivity: 86.2118 cm^3
• Polarizability: 31.963463 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds