1-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-3-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}urea

• ChemBase ID: 332652
• Molecular Formular: C16H16N4O5
• Molecular Mass: 344.32204
• Monoisotopic Mass: 344.11206963
• SMILES: n1c(onc1CNC(=O)Nc1cc2c(C(=O)OC2)cc1)C1OCCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)COC2=O)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C16H16N4O5/c21-15-11-4-3-10(6-9(11)8-24-15)18-16(22)17-7-13-19-14(25-20-13)12-2-1-5-23-12/h3-4,6,12H,1-2,5,7-8H2,(H2,17,18,22)
• InChIKey: LGMDTDJRJMOHKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-3-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}urea
• IUPAC Traditional name: 1-(1-oxo-3H-2-benzofuran-5-yl)-3-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}urea
• Synonyms: N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-N'-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.681572
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2263432
• LogD (pH = 7.4): 1.226341
• Log P: 1.2263432
• Molar Refractivity: 87.9941 cm^3
• Polarizability: 32.230362 Å^3
• Polar Surface Area: 115.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.32
• LOG S: -2.75
• Polar Surface Area: 115.58 Å^2
• Rotatable Bonds: 4