1-[5-(4-chlorophenyl)-1H-1,3-benzodiazol-2-yl]ethan-1-ol

• ChemBase ID: 819949
• Molecular Formular: C15H13ClN2O
• Molecular Mass: 272.72952
• Monoisotopic Mass: 272.07164073
• SMILES: n1c([nH]c2c1cc(c1ccc(cc1)Cl)cc2)C(O)C
• Canonical SMILES: Clc1ccc(cc1)c1ccc2c(c1)nc([nH]2)C(O)C
• InChI: InChI=1S/C15H13ClN2O/c1-9(19)15-17-13-7-4-11(8-14(13)18-15)10-2-5-12(16)6-3-10/h2-9,19H,1H3,(H,17,18)
• InChIKey: YFLFKVRURHONKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.098924
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3348114
• LogD (pH = 7.4): 3.3846014
• Log P: 3.385355
• Molar Refractivity: 75.5463 cm^3
• Polarizability: 31.79266 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.34
• LOG S: -4.04
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 2