1-(5-tert-butyl-1H-1,3-benzodiazol-2-yl)ethane-1,2-diol

• ChemBase ID: 337133
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: c1(nc2c([nH]1)ccc(c2)C(C)(C)C)C(O)CO
• Canonical SMILES: OCC(c1nc2c([nH]1)ccc(c2)C(C)(C)C)O
• InChI: InChI=1S/C13H18N2O2/c1-13(2,3)8-4-5-9-10(6-8)15-12(14-9)11(17)7-16/h4-6,11,16-17H,7H2,1-3H3,(H,14,15)
• InChIKey: LWZXKDIIUVKNAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-tert-butyl-1H-1,3-benzodiazol-2-yl)ethane-1,2-diol
• IUPAC Traditional name: 1-(5-tert-butyl-1H-1,3-benzodiazol-2-yl)ethane-1,2-diol
• Synonyms: 1-(5-tert-butyl-1H-benzimidazol-2-yl)ethane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.245658
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5268633
• LogD (pH = 7.4): 1.6306621
• Log P: 1.6322312
• Molar Refractivity: 65.8149 cm^3
• Polarizability: 26.850534 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.45
• LOG S: -2.15
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 3