1-{2-methyl-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}imidazolidin-2-one

• ChemBase ID: 633592
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: n1c(noc1c1cc(N2C(=O)NCC2)c(cc1)C)C1COCC1
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)c1onc(n1)C1COCC1
• InChI: InChI=1S/C16H18N4O3/c1-10-2-3-11(8-13(10)20-6-5-17-16(20)21)15-18-14(19-23-15)12-4-7-22-9-12/h2-3,8,12H,4-7,9H2,1H3,(H,17,21)
• InChIKey: VKVIMWYBVKJLST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methyl-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}imidazolidin-2-one
• IUPAC Traditional name: 1-{2-methyl-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}imidazolidin-2-one
• Synonyms: 1-{2-methyl-5-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}imidazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.58465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8491006
• LogD (pH = 7.4): 1.8491007
• Log P: 1.8491007
• Molar Refractivity: 95.0203 cm^3
• Polarizability: 31.897402 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.56
• LOG S: -1.97
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 3