6-(3,4,5-trimethoxyphenyl)-1H-1,3-benzodiazole

• ChemBase ID: 368545
• Molecular Formular: C16H16N2O3
• Molecular Mass: 284.30984
• Monoisotopic Mass: 284.11609238
• SMILES: c1(c(cc(c2cc3[nH]cnc3cc2)cc1OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1ccc2c(c1)[nH]cn2
• InChI: InChI=1S/C16H16N2O3/c1-19-14-7-11(8-15(20-2)16(14)21-3)10-4-5-12-13(6-10)18-9-17-12/h4-9H,1-3H3,(H,17,18)
• InChIKey: MJGMPYNGNNDPCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.097005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0622072
• LogD (pH = 7.4): 2.4248872
• Log P: 2.4337156
• Molar Refractivity: 79.4943 cm^3
• Polarizability: 33.175266 Å^3
• Polar Surface Area: 56.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -3.62
• Polar Surface Area: 56.37 Å^2
• Rotatable Bonds: 4