2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-[(3S,4R)-4-ethoxyoxolan-3-yl]acetamide

• ChemBase ID: 642236
• Molecular Formular: C15H18ClN3O3
• Molecular Mass: 323.77472
• Monoisotopic Mass: 323.10366913
• SMILES: c1(nc2c([nH]1)ccc(c2)Cl)CC(=O)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)Cc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C15H18ClN3O3/c1-2-22-13-8-21-7-12(13)19-15(20)6-14-17-10-4-3-9(16)5-11(10)18-14/h3-5,12-13H,2,6-8H2,1H3,(H,17,18)(H,19,20)/t12-,13-/m0/s1
• InChIKey: SRJIUQIFSXZAMN-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-[(3S,4R)-4-ethoxyoxolan-3-yl]acetamide
• IUPAC Traditional name: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-[(3S,4R)-4-ethoxyoxolan-3-yl]acetamide
• Synonyms: 2-(5-chloro-1H-benzimidazol-2-yl)-N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.518294
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3977174
• LogD (pH = 7.4): 1.5045829
• Log P: 1.5064415
• Molar Refractivity: 81.484 cm^3
• Polarizability: 33.132675 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.79
• LOG S: -2.24
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5