1-{2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 646131
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCc1nc(no1)CC1OCCC1
• Canonical SMILES: O=c1[nH]c2c(n1CCc1onc(n1)CC1CCCO1)cccc2
• InChI: InChI=1S/C16H18N4O3/c21-16-17-12-5-1-2-6-13(12)20(16)8-7-15-18-14(19-23-15)10-11-4-3-9-22-11/h1-2,5-6,11H,3-4,7-10H2,(H,17,21)
• InChIKey: CQKWGWMUZZEWHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-{2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]ethyl}-3H-1,3-benzodiazol-2-one
• Synonyms: 1-{2-[3-(tetrahydro-2-furanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.913473
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3616219
• LogD (pH = 7.4): 2.3616207
• Log P: 2.3616219
• Molar Refractivity: 85.3542 cm^3
• Polarizability: 31.302135 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.92
• LOG S: -2.28
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 5