5-cyclobutyl-N-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 408058
• Molecular Formular: C11H13N3OS
• Molecular Mass: 235.30542
• Monoisotopic Mass: 235.07793305
• SMILES: o1c(nnc1NCc1sccc1)C1CCC1
• Canonical SMILES: C1CC(C1)c1nnc(o1)NCc1cccs1
• InChI: InChI=1S/C11H13N3OS/c1-3-8(4-1)10-13-14-11(15-10)12-7-9-5-2-6-16-9/h2,5-6,8H,1,3-4,7H2,(H,12,14)
• InChIKey: SPCCIFWLFNVZCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutyl-N-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-cyclobutyl-N-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-cyclobutyl-N-(2-thienylmethyl)-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.19704
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0964892
• LogD (pH = 7.4): 2.0958397
• Log P: 2.0964978
• Molar Refractivity: 64.5941 cm^3
• Polarizability: 23.271051 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.98
• LOG S: -2.83
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 4