N-({3-[(dimethylamino)methyl]phenyl}methyl)-5-propyl-1,3,4-oxadiazol-2-amine

• ChemBase ID: 486078
• Molecular Formular: C15H22N4O
• Molecular Mass: 274.36138
• Monoisotopic Mass: 274.17936134
• SMILES: o1c(nnc1CCC)NCc1cc(CN(C)C)ccc1
• Canonical SMILES: CCCc1nnc(o1)NCc1cccc(c1)CN(C)C
• InChI: InChI=1S/C15H22N4O/c1-4-6-14-17-18-15(20-14)16-10-12-7-5-8-13(9-12)11-19(2)3/h5,7-9H,4,6,10-11H2,1-3H3,(H,16,18)
• InChIKey: JPQPKNXALGKZLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[(dimethylamino)methyl]phenyl}methyl)-5-propyl-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: N-({3-[(dimethylamino)methyl]phenyl}methyl)-5-propyl-1,3,4-oxadiazol-2-amine
• Synonyms: N-{3-[(dimethylamino)methyl]benzyl}-5-propyl-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.794952
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1048006
• LogD (pH = 7.4): 0.53004855
• Log P: 1.9503098
• Molar Refractivity: 83.4746 cm^3
• Polarizability: 30.497799 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.19
• LOG S: -2.06
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 7