2-(2-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)-1,3-benzothiazole

• ChemBase ID: 755246
• Molecular Formular: C20H20N2OS
• Molecular Mass: 336.4506
• Monoisotopic Mass: 336.12963427
• SMILES: c1(nc2c(s1)cccc2)c1c(OC23CN(CC2)CCC3)cccc1
• Canonical SMILES: c1ccc(c(c1)c1nc2c(s1)cccc2)OC12CCCN(C2)CC1
• InChI: InChI=1S/C20H20N2OS/c1-3-8-17(23-20-10-5-12-22(14-20)13-11-20)15(6-1)19-21-16-7-2-4-9-18(16)24-19/h1-4,6-9H,5,10-14H2
• InChIKey: DTCQOQVKGUMCNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(2-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)-1,3-benzothiazole
• Synonyms: 2-[2-(1-azabicyclo[3.2.1]oct-5-yloxy)phenyl]-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8352316
• LogD (pH = 7.4): 1.8781772
• Log P: 4.2769833
• Molar Refractivity: 106.7098 cm^3
• Polarizability: 39.58815 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.33
• LOG S: -4.34
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 3