1-benzoyl-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione

• ChemBase ID: 126087
• Molecular Formular: C19H16N2O4
• Molecular Mass: 336.34134
• Monoisotopic Mass: 336.111007
• SMILES: CCC1(C(=O)NC(=O)N(C1=O)C(=O)c1ccccc1)c1ccccc1
• Canonical SMILES: CCC1(C(=O)NC(=O)N(C1=O)C(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H16N2O4/c1-2-19(14-11-7-4-8-12-14)16(23)20-18(25)21(17(19)24)15(22)13-9-5-3-6-10-13/h3-12H,2H2,1H3,(H,20,23,25)
• InChIKey: QMOWPJIFTHVQMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: benzobarbital
• Synonyms: Benzonal; Benzobarbital

Database IDs

• CAS Number: 744-80-9
• PubChem SID: 162220428
• PubChem CID: 12938
• Chemspider ID: 12402
• Unique Ingredient Identifier: YNJ78BD0AH
• Wikipedia Title: Benzobarbital

CALCULATED PROPERTIES

• Acid pKa: 8.149769
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2481523
• LogD (pH = 7.4): 3.1788764
• Log P: 3.2491128
• Molar Refractivity: 89.9827 cm^3
• Polarizability: 34.447433 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true