2-[1-(oxolan-3-ylmethyl)azetidin-3-yl]-1H-1,3-benzodiazole

• ChemBase ID: 686499
• Molecular Formular: C15H19N3O
• Molecular Mass: 257.33086
• Monoisotopic Mass: 257.15281224
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C1)CC1COCC1
• Canonical SMILES: C1OCC(C1)CN1CC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H19N3O/c1-2-4-14-13(3-1)16-15(17-14)12-8-18(9-12)7-11-5-6-19-10-11/h1-4,11-12H,5-10H2,(H,16,17)
• InChIKey: BXAQXGHAKKPOPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(oxolan-3-ylmethyl)azetidin-3-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(oxolan-3-ylmethyl)azetidin-3-yl]-1H-1,3-benzodiazole
• Synonyms: 2-[1-(tetrahydrofuran-3-ylmethyl)azetidin-3-yl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.15356
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7116745
• LogD (pH = 7.4): 0.1405099
• Log P: 1.310647
• Molar Refractivity: 74.2192 cm^3
• Polarizability: 30.074839 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.31
• LOG S: -1.19
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3