4-(1-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-imidazol-2-yl)-2,1,3-benzoxadiazole

• ChemBase ID: 588309
• Molecular Formular: C18H13N7O2
• Molecular Mass: 359.34152
• Monoisotopic Mass: 359.11307269
• SMILES: c1(c2n(C(c3nc(no3)c3ccncc3)C)ccn2)c2c(non2)ccc1
• Canonical SMILES: CC(n1ccnc1c1cccc2c1non2)c1onc(n1)c1ccncc1
• InChI: InChI=1S/C18H13N7O2/c1-11(18-21-16(24-26-18)12-5-7-19-8-6-12)25-10-9-20-17(25)13-3-2-4-14-15(13)23-27-22-14/h2-11H,1H3
• InChIKey: UEKMSXJPPQZPMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-imidazol-2-yl)-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-(1-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}imidazol-2-yl)-2,1,3-benzoxadiazole
• Synonyms: 4-{1-[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]-1H-imidazol-2-yl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.633264
• LogD (pH = 7.4): 2.9770968
• Log P: 2.9844768
• Molar Refractivity: 117.3917 cm^3
• Polarizability: 37.751575 Å^3
• Polar Surface Area: 108.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.26
• LOG S: -3.75
• Polar Surface Area: 108.55 Å^2
• Rotatable Bonds: 4