1-{5-[2-(dimethylamino)phenyl]-1H-1,3-benzodiazol-2-yl}ethan-1-ol

• ChemBase ID: 694201
• Molecular Formular: C17H19N3O
• Molecular Mass: 281.35226
• Monoisotopic Mass: 281.15281224
• SMILES: n1c([nH]c2c1cc(c1c(N(C)C)cccc1)cc2)C(O)C
• Canonical SMILES: CN(c1ccccc1c1ccc2c(c1)nc([nH]2)C(O)C)C
• InChI: InChI=1S/C17H19N3O/c1-11(21)17-18-14-9-8-12(10-15(14)19-17)13-6-4-5-7-16(13)20(2)3/h4-11,21H,1-3H3,(H,18,19)
• InChIKey: BZMSUGWETHFUAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[2-(dimethylamino)phenyl]-1H-1,3-benzodiazol-2-yl}ethan-1-ol
• IUPAC Traditional name: 1-{5-[2-(dimethylamino)phenyl]-1H-1,3-benzodiazol-2-yl}ethanol
• Synonyms: 1-{5-[2-(dimethylamino)phenyl]-1H-benzimidazol-2-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.082702
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7244751
• LogD (pH = 7.4): 2.8868878
• Log P: 2.8893542
• Molar Refractivity: 85.1701 cm^3
• Polarizability: 34.814808 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.88
• LOG S: -3.71
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 3