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

• ChemBase ID: 658188
• Molecular Formular: C16H12N4O3
• Molecular Mass: 308.29148
• Monoisotopic Mass: 308.09094026
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)Cc1nc(on1)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)Cn1c(=O)c2c3c1cccc3ccc2
• InChI: InChI=1S/C16H12N4O3/c1-17-14(21)15-18-12(19-23-15)8-20-11-7-3-5-9-4-2-6-10(13(9)11)16(20)22/h2-7H,8H2,1H3,(H,17,21)
• InChIKey: PMDFJQGDKDGMEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-({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-5-carboxamide
• IUPAC Traditional name: N-methyl-3-({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-5-carboxamide
• Synonyms: N-methyl-3-[(2-oxobenzo[cd]indol-1(2H)-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.610384
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3305467
• LogD (pH = 7.4): 1.3305225
• Log P: 1.330547
• Molar Refractivity: 83.2913 cm^3
• Polarizability: 31.369726 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: 0.83
• LOG S: -2.16