N-[3-(1,3-benzothiazol-2-yl)propyl]-5-ethyl-1,3,4-oxadiazol-2-amine

• ChemBase ID: 733562
• Molecular Formular: C14H16N4OS
• Molecular Mass: 288.36804
• Monoisotopic Mass: 288.10448215
• SMILES: n1c(sc2c1cccc2)CCCNc1oc(nn1)CC
• Canonical SMILES: CCc1nnc(o1)NCCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C14H16N4OS/c1-2-12-17-18-14(19-12)15-9-5-8-13-16-10-6-3-4-7-11(10)20-13/h3-4,6-7H,2,5,8-9H2,1H3,(H,15,18)
• InChIKey: HJLZXGCENNXQIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.2123375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3979604
• LogD (pH = 7.4): 2.3988361
• Log P: 2.3988538
• Molar Refractivity: 80.183 cm^3
• Polarizability: 30.510788 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.84
• LOG S: -3.94
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 6