2-[3-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)phenoxy]ethan-1-ol

• ChemBase ID: 463154
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: c1(nc2c([nH]1)cc(c(c2)C)C)c1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)c1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C17H18N2O2/c1-11-8-15-16(9-12(11)2)19-17(18-15)13-4-3-5-14(10-13)21-7-6-20/h3-5,8-10,20H,6-7H2,1-2H3,(H,18,19)
• InChIKey: DRBJJHWGIJFGJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)phenoxy]ethan-1-ol
• IUPAC Traditional name: 2-[3-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)phenoxy]ethanol
• Synonyms: 2-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)phenoxy]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.923996
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.057613
• LogD (pH = 7.4): 3.4544475
• Log P: 3.4633439
• Molar Refractivity: 92.908 cm^3
• Polarizability: 33.45458 Å^3
• Polar Surface Area: 58.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.76
• LOG S: -4.47
• Polar Surface Area: 58.14 Å^2
• Rotatable Bonds: 4