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

• ChemBase ID: 820399
• Molecular Formular: C16H16N2O2
• Molecular Mass: 268.31044
• Monoisotopic Mass: 268.12117776
• SMILES: n1c([nH]c2c1cc(c1ccc(cc1)OC)cc2)C(O)C
• Canonical SMILES: COc1ccc(cc1)c1ccc2c(c1)nc([nH]2)C(O)C
• InChI: InChI=1S/C16H16N2O2/c1-10(19)16-17-14-8-5-12(9-15(14)18-16)11-3-6-13(20-2)7-4-11/h3-10,19H,1-2H3,(H,17,18)
• InChIKey: ROCDDHHBCFJODV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.128382
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5727797
• LogD (pH = 7.4): 2.622886
• Log P: 2.623639
• Molar Refractivity: 77.2047 cm^3
• Polarizability: 32.477226 Å^3
• Polar Surface Area: 58.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.59
• LOG S: -3.37
• Polar Surface Area: 58.14 Å^2
• Rotatable Bonds: 3