(3R,4S)-4-[(1H-1,3-benzodiazol-2-ylmethyl)(ethyl)amino]oxolan-3-ol

• ChemBase ID: 769143
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: c1(nc2c([nH]1)cccc2)CN([C@@H]1[C@@H](O)COC1)CC
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H19N3O2/c1-2-17(12-8-19-9-13(12)18)7-14-15-10-5-3-4-6-11(10)16-14/h3-6,12-13,18H,2,7-9H2,1H3,(H,15,16)/t12-,13-/m0/s1
• InChIKey: UFWNVYSXLSLLGO-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-[(1H-1,3-benzodiazol-2-ylmethyl)(ethyl)amino]oxolan-3-ol
• IUPAC Traditional name: (3R,4S)-4-[(1H-1,3-benzodiazol-2-ylmethyl)(ethyl)amino]oxolan-3-ol
• Synonyms: (3R*,4S*)-4-[(1H-benzimidazol-2-ylmethyl)(ethyl)amino]tetrahydrofuran-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.477752
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5895815
• LogD (pH = 7.4): 0.71691597
• Log P: 0.8418068
• Molar Refractivity: 72.294 cm^3
• Polarizability: 29.643785 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.38
• LOG S: -1.28
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 4