methyl 2-(4-hydroxyphenyl)-1H-1,3-benzodiazole-6-carboxylate

• ChemBase ID: 553491
• Molecular Formular: C15H12N2O3
• Molecular Mass: 268.26738
• Monoisotopic Mass: 268.08479225
• SMILES: c1(nc2c([nH]1)cc(C(=O)OC)cc2)c1ccc(cc1)O
• Canonical SMILES: COC(=O)c1ccc2c(c1)[nH]c(n2)c1ccc(cc1)O
• InChI: InChI=1S/C15H12N2O3/c1-20-15(19)10-4-7-12-13(8-10)17-14(16-12)9-2-5-11(18)6-3-9/h2-8,18H,1H3,(H,16,17)
• InChIKey: WYXOMKLAGXRXDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-hydroxyphenyl)-1H-1,3-benzodiazole-6-carboxylate
• IUPAC Traditional name: methyl 2-(4-hydroxyphenyl)-3H-1,3-benzodiazole-5-carboxylate
• Synonyms: methyl 2-(4-hydroxyphenyl)-1H-benzimidazole-6-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.3789215
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9166434
• LogD (pH = 7.4): 2.978958
• Log P: 2.984186
• Molar Refractivity: 84.0763 cm^3
• Polarizability: 29.94133 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.3
• LOG S: -3.39
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 3