5-tert-butyl-N-(2,3-dihydro-1-benzofuran-3-yl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 666308
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: o1c(nnc1C(C)(C)C)NC1c2c(OC1)cccc2
• Canonical SMILES: CC(c1nnc(o1)NC1COc2c1cccc2)(C)C
• InChI: InChI=1S/C14H17N3O2/c1-14(2,3)12-16-17-13(19-12)15-10-8-18-11-7-5-4-6-9(10)11/h4-7,10H,8H2,1-3H3,(H,15,17)
• InChIKey: PCQGUTJGJUJIEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-N-(2,3-dihydro-1-benzofuran-3-yl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-tert-butyl-N-(2,3-dihydro-1-benzofuran-3-yl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-tert-butyl-N-(2,3-dihydro-1-benzofuran-3-yl)-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.581994
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4890168
• LogD (pH = 7.4): 2.4631171
• Log P: 2.489359
• Molar Refractivity: 73.5708 cm^3
• Polarizability: 27.097357 Å^3
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.15
• LOG S: -3.13
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 3