N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-5-propyl-1,3,4-oxadiazol-2-amine

• ChemBase ID: 535818
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: o1c(nnc1CCC)NCCC1CN(Cc2ccccc2)CC1
• Canonical SMILES: CCCc1nnc(o1)NCCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C18H26N4O/c1-2-6-17-20-21-18(23-17)19-11-9-16-10-12-22(14-16)13-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3,(H,19,21)
• InChIKey: NWXXBNZZGRUPSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-5-propyl-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-5-propyl-1,3,4-oxadiazol-2-amine
• Synonyms: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-5-propyl-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.198689
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.81397504
• LogD (pH = 7.4): 0.40112674
• Log P: 2.591763
• Molar Refractivity: 95.201 cm^3
• Polarizability: 35.299377 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -2.83
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 8