5-cyclopropyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 835917
• Molecular Formular: C14H18N4OS
• Molecular Mass: 290.38392
• Monoisotopic Mass: 290.12013222
• SMILES: o1c(nnc1NCCc1nc2c(s1)CCCC2)C1CC1
• Canonical SMILES: C(Cc1nc2c(s1)CCCC2)Nc1nnc(o1)C1CC1
• InChI: InChI=1S/C14H18N4OS/c1-2-4-11-10(3-1)16-12(20-11)7-8-15-14-18-17-13(19-14)9-5-6-9/h9H,1-8H2,(H,15,18)
• InChIKey: FADKOFDOBKPION-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-cyclopropyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-amine
• Synonyms: 5-cyclopropyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.45
• LOG S: -4.47

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.788694
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.161569
• LogD (pH = 7.4): 2.1665483
• Log P: 2.1666293
• Molar Refractivity: 79.3345 cm^3
• Polarizability: 28.806137 Å^3
• Polar Surface Area: 63.84 Å^2