1-{4-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]phenyl}butan-1-ol

• ChemBase ID: 573737
• Molecular Formular: C18H20N2O2
• Molecular Mass: 296.3636
• Monoisotopic Mass: 296.15247789
• SMILES: c1(n(c2c(n1)cccc2)c1ccc(cc1)C(O)CCC)CO
• Canonical SMILES: CCCC(c1ccc(cc1)n1c(CO)nc2c1cccc2)O
• InChI: InChI=1S/C18H20N2O2/c1-2-5-17(22)13-8-10-14(11-9-13)20-16-7-4-3-6-15(16)19-18(20)12-21/h3-4,6-11,17,21-22H,2,5,12H2,1H3
• InChIKey: CJMIOQMSPILFNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]phenyl}butan-1-ol
• IUPAC Traditional name: 1-{4-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]phenyl}butan-1-ol
• Synonyms: 1-{4-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]phenyl}butan-1-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.77
• LOG S: -3.72
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2

JChem

• Molar Refractivity: 96.4647 cm^3
• Polarizability: 35.4049 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.837501
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.039785
• LogD (pH = 7.4): 3.062967
• Log P: 3.0632715