1-[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]-2-hydroxy-4-(methylsulfanyl)butan-1-one

• ChemBase ID: 680495
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)C(CCSC)O)C1
• Canonical SMILES: CSCCC(C(=O)N1CC(C1)c1nc2c([nH]1)cccc2)O
• InChI: InChI=1S/C15H19N3O2S/c1-21-7-6-13(19)15(20)18-8-10(9-18)14-16-11-4-2-3-5-12(11)17-14/h2-5,10,13,19H,6-9H2,1H3,(H,16,17)
• InChIKey: QDDXUBKDSDGLLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]-2-hydroxy-4-(methylsulfanyl)butan-1-one
• IUPAC Traditional name: 1-[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]-2-hydroxy-4-(methylsulfanyl)butan-1-one
• Synonyms: 1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-4-(methylthio)-1-oxobutan-2-ol

CALCULATED PROPERTIES

JChem

• Polarizability: 33.531845 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.68223
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7331261
• LogD (pH = 7.4): 0.91866577
• Log P: 0.921711
• Molar Refractivity: 83.1815 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 1.32
• LOG S: -2.56