5-tert-butyl-N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 752235
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: o1c(nnc1NCC(N1CCCC1)c1occc1)C(C)(C)C
• Canonical SMILES: CC(c1nnc(o1)NCC(c1ccco1)N1CCCC1)(C)C
• InChI: InChI=1S/C16H24N4O2/c1-16(2,3)14-18-19-15(22-14)17-11-12(13-7-6-10-21-13)20-8-4-5-9-20/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,17,19)
• InChIKey: WFEGVEKACKFAPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-tert-butyl-N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-1,3,4-oxadiazol-2-amine
• Synonyms: 5-tert-butyl-N-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.971005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08049345
• LogD (pH = 7.4): 1.6627538
• Log P: 2.3032436
• Molar Refractivity: 87.0276 cm^3
• Polarizability: 32.18378 Å^3
• Polar Surface Area: 67.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.35
• LOG S: -2.69
• Polar Surface Area: 67.33 Å^2
• Rotatable Bonds: 6