2-[2-(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)phenoxy]ethan-1-ol

• ChemBase ID: 668553
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: c1([nH]c2c(n1)ccc(c2C)C)c1c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1c1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C17H18N2O2/c1-11-7-8-14-16(12(11)2)19-17(18-14)13-5-3-4-6-15(13)21-10-9-20/h3-8,20H,9-10H2,1-2H3,(H,18,19)
• InChIKey: VTEFZEIRMWVJPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)phenoxy]ethan-1-ol
• IUPAC Traditional name: 2-[2-(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)phenoxy]ethanol
• Synonyms: 2-[2-(6,7-dimethyl-1H-benzimidazol-2-yl)phenoxy]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.732373
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1147807
• LogD (pH = 7.4): 3.4563198
• Log P: 3.4633439
• Molar Refractivity: 92.908 cm^3
• Polarizability: 33.4595 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: 3.2
• LOG S: -3.99
• Polar Surface Area: 58.14 Å^2
• Rotatable Bonds: 4