2-{1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-2-yl}-1,3-benzothiazole

• ChemBase ID: 547636
• Molecular Formular: C16H18N4OS
• Molecular Mass: 314.40532
• Monoisotopic Mass: 314.12013222
• SMILES: c1(nc2c(s1)cccc2)C1N(Cc2nnc(o2)CC)CCC1
• Canonical SMILES: CCc1nnc(o1)CN1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C16H18N4OS/c1-2-14-18-19-15(21-14)10-20-9-5-7-12(20)16-17-11-6-3-4-8-13(11)22-16/h3-4,6,8,12H,2,5,7,9-10H2,1H3
• InChIKey: QXVUAWRAXIAASC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-2-yl}-1,3-benzothiazole
• IUPAC Traditional name: 2-{1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-2-yl}-1,3-benzothiazole
• Synonyms: 2-{1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-pyrrolidinyl}-1,3-benzothiazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 3.04
• LOG S: -3.08

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6162925
• LogD (pH = 7.4): 2.3250372
• Log P: 2.3484685
• Molar Refractivity: 86.2175 cm^3
• Polarizability: 33.93125 Å^3
• Polar Surface Area: 55.05 Å^2