[5-(6-chloro-1H-1,3-benzodiazol-2-yl)-2-ethoxyphenyl]methanol

• ChemBase ID: 488135
• Molecular Formular: C16H15ClN2O2
• Molecular Mass: 302.7555
• Monoisotopic Mass: 302.08220541
• SMILES: c1(nc2c([nH]1)cc(cc2)Cl)c1cc(c(cc1)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)c1nc2c([nH]1)cc(cc2)Cl
• InChI: InChI=1S/C16H15ClN2O2/c1-2-21-15-6-3-10(7-11(15)9-20)16-18-13-5-4-12(17)8-14(13)19-16/h3-8,20H,2,9H2,1H3,(H,18,19)
• InChIKey: HABBZESCQZZOSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(6-chloro-1H-1,3-benzodiazol-2-yl)-2-ethoxyphenyl]methanol
• IUPAC Traditional name: [5-(5-chloro-3H-1,3-benzodiazol-2-yl)-2-ethoxyphenyl]methanol
• Synonyms: [5-(6-chloro-1H-benzimidazol-2-yl)-2-ethoxyphenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.192126
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1695423
• LogD (pH = 7.4): 3.3177485
• Log P: 3.3201058
• Molar Refractivity: 92.9026 cm^3
• Polarizability: 33.588776 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: 3.96
• LOG S: -4.79
• Polar Surface Area: 58.14 Å^2
• Rotatable Bonds: 4