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

• ChemBase ID: 735267
• Molecular Formular: C16H13N5O2
• Molecular Mass: 307.30672
• Monoisotopic Mass: 307.10692468
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCc1nc(no1)c1cnccc1
• Canonical SMILES: O=c1[nH]c2c(n1CCc1onc(n1)c1cccnc1)cccc2
• InChI: InChI=1S/C16H13N5O2/c22-16-18-12-5-1-2-6-13(12)21(16)9-7-14-19-15(20-23-14)11-4-3-8-17-10-11/h1-6,8,10H,7,9H2,(H,18,22)
• InChIKey: NTIZDUYRAXSWSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-3H-1,3-benzodiazol-2-one
• Synonyms: 1-{2-[3-(3-pyridinyl)-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): 2.568414
• LogD (pH = 7.4): 2.574125
• Log P: 2.5742
• Molar Refractivity: 95.62 cm^3
• Polarizability: 31.54585 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.53
• LOG S: -2.75
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 4