N-[(4-tert-butylphenyl)methyl]-5-ethyl-1,3,4-oxadiazol-2-amine

• ChemBase ID: 620362
• Molecular Formular: C15H21N3O
• Molecular Mass: 259.34674
• Monoisotopic Mass: 259.16846231
• SMILES: o1c(nnc1CC)NCc1ccc(C(C)(C)C)cc1
• Canonical SMILES: CCc1nnc(o1)NCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C15H21N3O/c1-5-13-17-18-14(19-13)16-10-11-6-8-12(9-7-11)15(2,3)4/h6-9H,5,10H2,1-4H3,(H,16,18)
• InChIKey: NJUZGYCKODHQBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-tert-butylphenyl)methyl]-5-ethyl-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: N-[(4-tert-butylphenyl)methyl]-5-ethyl-1,3,4-oxadiazol-2-amine
• Synonyms: N-(4-tert-butylbenzyl)-5-ethyl-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.809177
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2048411
• LogD (pH = 7.4): 3.2046828
• Log P: 3.2048435
• Molar Refractivity: 78.9968 cm^3
• Polarizability: 28.895723 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.59
• LOG S: -4.11
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 5