2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]acetamide

• ChemBase ID: 553209
• Molecular Formular: C13H13N7O2
• Molecular Mass: 299.28802
• Monoisotopic Mass: 299.11307269
• SMILES: n1(c(nnn1)CNC(=O)Cc1nonc1C)c1ccccc1
• Canonical SMILES: O=C(Cc1nonc1C)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C13H13N7O2/c1-9-11(17-22-16-9)7-13(21)14-8-12-15-18-19-20(12)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,14,21)
• InChIKey: JPLDVYYCDGDKGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]acetamide
• IUPAC Traditional name: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]acetamide
• Synonyms: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.391845
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.031142822
• LogD (pH = 7.4): -0.031146683
• Log P: -0.031142762
• Molar Refractivity: 79.5491 cm^3
• Polarizability: 28.944405 Å^3
• Polar Surface Area: 111.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.05
• LOG S: -2.65
• Polar Surface Area: 111.62 Å^2
• Rotatable Bonds: 5