5-tert-butyl-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1,3,4-oxadiazol-2-amine

• ChemBase ID: 364034
• Molecular Formular: C14H21N3O2S
• Molecular Mass: 295.40044
• Monoisotopic Mass: 295.13544793
• SMILES: o1c(nnc1NCCCSCc1occc1)C(C)(C)C
• Canonical SMILES: CC(c1nnc(o1)NCCCSCc1ccco1)(C)C
• InChI: InChI=1S/C14H21N3O2S/c1-14(2,3)12-16-17-13(19-12)15-7-5-9-20-10-11-6-4-8-18-11/h4,6,8H,5,7,9-10H2,1-3H3,(H,15,17)
• InChIKey: VVTIQCCWUAUWRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-tert-butyl-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1,3,4-oxadiazol-2-amine
• Synonyms: 5-tert-butyl-N-{3-[(2-furylmethyl)thio]propyl}-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.059863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5675833
• LogD (pH = 7.4): 2.5675764
• Log P: 2.5675855
• Molar Refractivity: 83.8378 cm^3
• Polarizability: 30.772663 Å^3
• Polar Surface Area: 64.09 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: 2.78
• LOG S: -4.12
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 8