6-(4-methoxy-2-methylphenyl)-1H-1,3-benzodiazole

• ChemBase ID: 492162
• Molecular Formular: C15H14N2O
• Molecular Mass: 238.28446
• Monoisotopic Mass: 238.11061308
• SMILES: n1c[nH]c2cc(c3c(cc(cc3)OC)C)ccc12
• Canonical SMILES: COc1ccc(c(c1)C)c1ccc2c(c1)[nH]cn2
• InChI: InChI=1S/C15H14N2O/c1-10-7-12(18-2)4-5-13(10)11-3-6-14-15(8-11)17-9-16-14/h3-9H,1-2H3,(H,16,17)
• InChIKey: GUZRAWAFTNUBSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methoxy-2-methylphenyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-(4-methoxy-2-methylphenyl)-3H-1,3-benzodiazole
• Synonyms: 6-(4-methoxy-2-methylphenyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.107469
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8739605
• LogD (pH = 7.4): 3.2529101
• Log P: 3.2624795
• Molar Refractivity: 71.6091 cm^3
• Polarizability: 30.001585 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.57
• LOG S: -3.99
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2