[(dimethyl-1,2-oxazol-4-yl)methyl](methyl){[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine

• ChemBase ID: 367750
• Molecular Formular: C15H18N6O
• Molecular Mass: 298.34302
• Monoisotopic Mass: 298.15420923
• SMILES: c1(c(onc1C)C)CN(Cc1ccc(c2nn[nH]n2)cc1)C
• Canonical SMILES: CN(Cc1c(C)noc1C)Cc1ccc(cc1)c1nn[nH]n1
• InChI: InChI=1S/C15H18N6O/c1-10-14(11(2)22-18-10)9-21(3)8-12-4-6-13(7-5-12)15-16-19-20-17-15/h4-7H,8-9H2,1-3H3,(H,16,17,19,20)
• InChIKey: UDFFYGXEWMRLPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl){[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• IUPAC Traditional name: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl){[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• Synonyms: 1-(3,5-dimethylisoxazol-4-yl)-N-methyl-N-[4-(2H-tetrazol-5-yl)benzyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5214107
• LogD (pH = 7.4): 1.9592704
• Log P: 1.8253496
• Molar Refractivity: 97.7587 cm^3
• Polarizability: 31.807789 Å^3
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 7.531666

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.06
• LOG S: -2.12
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 5