1-(4-methoxy-2,5-dimethylphenyl)-1H-1,3-benzodiazole

• ChemBase ID: 644163
• Molecular Formular: C16H16N2O
• Molecular Mass: 252.31104
• Monoisotopic Mass: 252.12626314
• SMILES: n1(c2cc(c(cc2C)OC)C)cnc2c1cccc2
• Canonical SMILES: COc1cc(C)c(cc1C)n1cnc2c1cccc2
• InChI: InChI=1S/C16H16N2O/c1-11-9-16(19-3)12(2)8-15(11)18-10-17-13-6-4-5-7-14(13)18/h4-10H,1-3H3
• InChIKey: KWZGTVYZYOSMIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8355691
• LogD (pH = 7.4): 4.007431
• Log P: 4.01031
• Molar Refractivity: 86.5077 cm^3
• Polarizability: 31.051441 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.51
• LOG S: -4.89
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 2