1-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]imidazolidin-2-one

• ChemBase ID: 518263
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: C1(=O)N(CC(=O)N2CCC(c3ccccc3)CCC2)CCN1
• Canonical SMILES: O=C(N1CCCC(CC1)c1ccccc1)CN1CCNC1=O
• InChI: InChI=1S/C17H23N3O2/c21-16(13-20-12-9-18-17(20)22)19-10-4-7-15(8-11-19)14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H,18,22)
• InChIKey: LVKADPQXTQJVCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]imidazolidin-2-one
• IUPAC Traditional name: 1-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]imidazolidin-2-one
• Synonyms: 1-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]imidazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.953698
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9698201
• LogD (pH = 7.4): 0.96981996
• Log P: 0.9698201
• Molar Refractivity: 84.9505 cm^3
• Polarizability: 32.68311 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.47
• LOG S: -3.51
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3