3-[1-(3-methylphenyl)-1H-1,3-benzodiazol-2-yl]propan-1-ol

• ChemBase ID: 347292
• Molecular Formular: C17H18N2O
• Molecular Mass: 266.33762
• Monoisotopic Mass: 266.14191321
• SMILES: n1(c(nc2c1cccc2)CCCO)c1cc(ccc1)C
• Canonical SMILES: OCCCc1nc2c(n1c1cccc(c1)C)cccc2
• InChI: InChI=1S/C17H18N2O/c1-13-6-4-7-14(12-13)19-16-9-3-2-8-15(16)18-17(19)10-5-11-20/h2-4,6-9,12,20H,5,10-11H2,1H3
• InChIKey: XLSNNSYKTNHLOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.958153
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1100817
• LogD (pH = 7.4): 3.4781795
• Log P: 3.4860506
• Molar Refractivity: 90.6006 cm^3
• Polarizability: 32.838593 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.31
• LOG S: -3.97
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4