3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]urea

• ChemBase ID: 586507
• Molecular Formular: C16H18N6O5
• Molecular Mass: 374.35132
• Monoisotopic Mass: 374.13386771
• SMILES: N1(C(=O)N(CC1=O)C)c1cc(NC(=O)NCCOc2nonc2C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1C(=O)CN(C1=O)C)NCCOc1nonc1C
• InChI: InChI=1S/C16H18N6O5/c1-10-14(20-27-19-10)26-7-6-17-15(24)18-11-4-3-5-12(8-11)22-13(23)9-21(2)16(22)25/h3-5,8H,6-7,9H2,1-2H3,(H2,17,18,24)
• InChIKey: AGYDNQXJTUAVIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]urea
• IUPAC Traditional name: 3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]urea
• Synonyms: N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-N'-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.96
• Polar Surface Area: 129.9 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 2
• Log P: -0.33

JChem

• Molar Refractivity: 94.8813 cm^3
• Polarizability: 34.599255 Å^3
• Polar Surface Area: 129.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.782117
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.2583464
• LogD (pH = 7.4): -0.25834817
• Log P: -0.2583464