1-[2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-2-oxoethyl]imidazolidine-2,4-dione

• ChemBase ID: 567170
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)CN1CC(=O)NC1=O
• InChI: InChI=1S/C19H24N4O4/c1-2-15-11-21(18(26)13-22-12-16(24)20-19(22)27)9-8-17(25)23(15)10-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3,(H,20,24,27)
• InChIKey: DFTNJUSJBAGFEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-2-oxoethyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 1-[2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-2-oxoethyl]imidazolidine-2,4-dione
• Synonyms: 1-[2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-2-oxoethyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.617745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.26073322
• LogD (pH = 7.4): -0.263293
• Log P: -0.26070043
• Molar Refractivity: 97.629 cm^3
• Polarizability: 37.707493 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.51
• LOG S: -2.35
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 5