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

• ChemBase ID: 363020
• Molecular Formular: C11H11N7O
• Molecular Mass: 257.25134
• Monoisotopic Mass: 257.10250801
• SMILES: n1(c(nnn1)CNc1oc(nn1)C)c1ccccc1
• Canonical SMILES: Cc1nnc(o1)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C11H11N7O/c1-8-13-15-11(19-8)12-7-10-14-16-17-18(10)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,12,15)
• InChIKey: DRUUNSYUUJFHPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.006607
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.06971298
• LogD (pH = 7.4): 0.059763525
• Log P: 0.06984231
• Molar Refractivity: 71.9659 cm^3
• Polarizability: 25.160065 Å^3
• Polar Surface Area: 94.55 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: 0.92
• LOG S: -1.81
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 4