5-({3-oxo-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-2-yl}methyl)-1,2,4-oxadiazole-3-carboxamide

• ChemBase ID: 782771
• Molecular Formular: C15H10N4O3
• Molecular Mass: 294.2649
• Monoisotopic Mass: 294.0752902
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)Cc1nc(no1)C(=O)N
• Canonical SMILES: NC(=O)c1noc(n1)Cn1c(=O)c2c3c1cccc3ccc2
• InChI: InChI=1S/C15H10N4O3/c16-13(20)14-17-11(22-18-14)7-19-10-6-2-4-8-3-1-5-9(12(8)10)15(19)21/h1-6H,7H2,(H2,16,20)
• InChIKey: XBKGVZZSBFGBCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-2-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• IUPAC Traditional name: 5-({3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-2-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• Synonyms: 5-[(2-oxobenzo[cd]indol-1(2H)-yl)methyl]-1,2,4-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.182302
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0949601
• LogD (pH = 7.4): 1.0949554
• Log P: 1.0949601
• Molar Refractivity: 78.3946 cm^3
• Polarizability: 29.53444 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.49
• LOG S: -1.76
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 3