2-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-1,3-benzoxazole

• ChemBase ID: 340183
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: c1(nc2c(o1)cccc2)N1CCN(Cc2ncc[nH]2)CC1
• Canonical SMILES: c1cnc([nH]1)CN1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C15H17N5O/c1-2-4-13-12(3-1)18-15(21-13)20-9-7-19(8-10-20)11-14-16-5-6-17-14/h1-6H,7-11H2,(H,16,17)
• InChIKey: VWTZJOHKEHEUAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-1,3-benzoxazole
• IUPAC Traditional name: 2-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-1,3-benzoxazole
• Synonyms: 2-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618451
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.854533
• LogD (pH = 7.4): 1.60448
• Log P: 1.6384484
• Molar Refractivity: 79.5695 cm^3
• Polarizability: 31.370174 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.97
• LOG S: -1.08
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 3