[5-(2-ethylphenyl)-1H-1,3-benzodiazol-2-yl]methanol

• ChemBase ID: 787959
• Molecular Formular: C16H16N2O
• Molecular Mass: 252.31104
• Monoisotopic Mass: 252.12626314
• SMILES: n1c([nH]c2c1cc(c1c(CC)cccc1)cc2)CO
• Canonical SMILES: CCc1ccccc1c1ccc2c(c1)nc([nH]2)CO
• InChI: InChI=1S/C16H16N2O/c1-2-11-5-3-4-6-13(11)12-7-8-14-15(9-12)18-16(10-19)17-14/h3-9,19H,2,10H2,1H3,(H,17,18)
• InChIKey: NFJODGRCSOLIHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(2-ethylphenyl)-1H-1,3-benzodiazol-2-yl]methanol
• IUPAC Traditional name: [5-(2-ethylphenyl)-1H-1,3-benzodiazol-2-yl]methanol
• Synonyms: [5-(2-ethylphenyl)-1H-benzimidazol-2-yl]methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 2
• Log P: 3.14
• LOG S: -3.73
• Polar Surface Area: 48.91 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.174834
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1120977
• LogD (pH = 7.4): 3.169681
• Log P: 3.170536
• Molar Refractivity: 75.8898 cm^3
• Polarizability: 31.786882 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 3