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

• ChemBase ID: 648368
• Molecular Formular: C13H15N7O
• Molecular Mass: 285.3045
• Monoisotopic Mass: 285.13380814
• SMILES: n1(c(nnn1)CNc1oc(nn1)CCC)c1ccccc1
• Canonical SMILES: CCCc1nnc(o1)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C13H15N7O/c1-2-6-12-16-17-13(21-12)14-9-11-15-18-19-20(11)10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3,(H,14,17)
• InChIKey: IOAHCZYUQPREIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.919795
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2147893
• LogD (pH = 7.4): 1.2026725
• Log P: 1.2149469
• Molar Refractivity: 81.1938 cm^3
• Polarizability: 28.82193 Å^3
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.98
• LOG S: -2.97
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 6