5-[(2-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazole-3-carboxamide

• ChemBase ID: 691983
• Molecular Formular: C19H13N5O3
• Molecular Mass: 359.33822
• Monoisotopic Mass: 359.1018393
• SMILES: c1(nc(on1)Cn1c(c2c3oc4c(c3ccc2)cccc4)ncc1)C(=O)N
• Canonical SMILES: NC(=O)c1noc(n1)Cn1ccnc1c1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C19H13N5O3/c20-17(25)18-22-15(27-23-18)10-24-9-8-21-19(24)13-6-3-5-12-11-4-1-2-7-14(11)26-16(12)13/h1-9H,10H2,(H2,20,25)
• InChIKey: OQNCXHKYSOHUIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazole-3-carboxamide
• IUPAC Traditional name: 5-[(2-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}imidazol-1-yl)methyl]-1,2,4-oxadiazole-3-carboxamide
• Synonyms: 5-[(2-dibenzo[b,d]furan-4-yl-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.249747
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.288246
• LogD (pH = 7.4): 2.6552615
• Log P: 2.663488
• Molar Refractivity: 107.4749 cm^3
• Polarizability: 38.61586 Å^3
• Polar Surface Area: 112.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.2
• LOG S: -4.81
• Polar Surface Area: 112.97 Å^2
• Rotatable Bonds: 4