[5-(2,3-dimethoxy-5-methylphenyl)-1H-1,3-benzodiazol-2-yl]methanol

• ChemBase ID: 500233
• Molecular Formular: C17H18N2O3
• Molecular Mass: 298.33642
• Monoisotopic Mass: 298.13174245
• SMILES: n1c([nH]c2c1cc(c1c(c(cc(c1)C)OC)OC)cc2)CO
• Canonical SMILES: COc1c(OC)cc(cc1c1ccc2c(c1)nc([nH]2)CO)C
• InChI: InChI=1S/C17H18N2O3/c1-10-6-12(17(22-3)15(7-10)21-2)11-4-5-13-14(8-11)19-16(9-20)18-13/h4-8,20H,9H2,1-3H3,(H,18,19)
• InChIKey: WDEVNOLIVYFPGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(2,3-dimethoxy-5-methylphenyl)-1H-1,3-benzodiazol-2-yl]methanol
• IUPAC Traditional name: [5-(2,3-dimethoxy-5-methylphenyl)-1H-1,3-benzodiazol-2-yl]methanol
• Synonyms: [5-(2,3-dimethoxy-5-methylphenyl)-1H-benzimidazol-2-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.0309515
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3557627
• LogD (pH = 7.4): 2.4097965
• Log P: 2.410625
• Molar Refractivity: 84.2152 cm^3
• Polarizability: 34.88356 Å^3
• Polar Surface Area: 67.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.22
• LOG S: -3.27
• Polar Surface Area: 67.37 Å^2
• Rotatable Bonds: 4