[3-(6-chloro-1H-1,3-benzodiazol-2-yl)-2,4,6-trimethylphenyl]methanol

• ChemBase ID: 492201
• Molecular Formular: C17H17ClN2O
• Molecular Mass: 300.78268
• Monoisotopic Mass: 300.10294085
• SMILES: c1(nc2c([nH]1)cc(cc2)Cl)c1c(c(c(cc1C)C)CO)C
• Canonical SMILES: OCc1c(C)cc(c(c1C)c1[nH]c2c(n1)ccc(c2)Cl)C
• InChI: InChI=1S/C17H17ClN2O/c1-9-6-10(2)16(11(3)13(9)8-21)17-19-14-5-4-12(18)7-15(14)20-17/h4-7,21H,8H2,1-3H3,(H,19,20)
• InChIKey: RHGBREDZNIPOMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(6-chloro-1H-1,3-benzodiazol-2-yl)-2,4,6-trimethylphenyl]methanol
• IUPAC Traditional name: [3-(5-chloro-3H-1,3-benzodiazol-2-yl)-2,4,6-trimethylphenyl]methanol
• Synonyms: [3-(6-chloro-1H-benzimidazol-2-yl)-2,4,6-trimethylphenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.191935
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.511265
• LogD (pH = 7.4): 4.658887
• Log P: 4.6612334
• Molar Refractivity: 96.8144 cm^3
• Polarizability: 34.54331 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.26
• LOG S: -5.03
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 2