{2-[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}urea

• ChemBase ID: 565359
• Molecular Formular: C13H15ClN4O3
• Molecular Mass: 310.7362
• Monoisotopic Mass: 310.08326804
• SMILES: N1(C(=O)CN(C(=O)CNC(=O)N)CC1)c1c(Cl)cccc1
• Canonical SMILES: NC(=O)NCC(=O)N1CCN(C(=O)C1)c1ccccc1Cl
• InChI: InChI=1S/C13H15ClN4O3/c14-9-3-1-2-4-10(9)18-6-5-17(8-12(18)20)11(19)7-16-13(15)21/h1-4H,5-8H2,(H3,15,16,21)
• InChIKey: OKJVBRAJQZZAHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}urea
• IUPAC Traditional name: 2-[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]-2-oxoethylurea
• Synonyms: N-{2-[4-(2-chlorophenyl)-3-oxo-1-piperazinyl]-2-oxoethyl}urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.890549
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.812894
• LogD (pH = 7.4): -0.81289405
• Log P: -0.812894
• Molar Refractivity: 76.0531 cm^3
• Polarizability: 29.256325 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.03
• LOG S: -2.8
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 3