5-butyl-5-[(2-oxoazepan-1-yl)methyl]-1,3-diazinane-2,4,6-trione

• ChemBase ID: 191520
• Molecular Formular: C15H23N3O4
• Molecular Mass: 309.36082
• Monoisotopic Mass: 309.16885623
• SMILES: C1(C(=O)NC(=O)NC1=O)(CN1C(=O)CCCCC1)CCCC
• Canonical SMILES: CCCCC1(CN2CCCCCC2=O)C(=O)NC(=O)NC1=O
• InChI: InChI=1S/C15H23N3O4/c1-2-3-8-15(12(20)16-14(22)17-13(15)21)10-18-9-6-4-5-7-11(18)19/h2-10H2,1H3,(H2,16,17,20,21,22)
• InChIKey: LGYVGPUUARBBEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butyl-5-[(2-oxoazepan-1-yl)methyl]-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-butyl-5-[(2-oxoazepan-1-yl)methyl]-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164247430
• PubChem CID: 3748624

CALCULATED PROPERTIES

• Acid pKa: 8.171412
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.931758
• LogD (pH = 7.4): 0.86559284
• Log P: 0.9326735
• Molar Refractivity: 78.7233 cm^3
• Polarizability: 30.69684 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds