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

• ChemBase ID: 693863
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: n1(c(nc2c1cccc2)CCCO)c1c(CO)cccc1
• Canonical SMILES: OCCCc1nc2c(n1c1ccccc1CO)cccc2
• InChI: InChI=1S/C17H18N2O2/c20-11-5-10-17-18-14-7-2-4-9-16(14)19(17)15-8-3-1-6-13(15)12-21/h1-4,6-9,20-21H,5,10-12H2
• InChIKey: MNGNJUQLPNCGNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.091549
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8307109
• LogD (pH = 7.4): 2.197454
• Log P: 2.2052794
• Molar Refractivity: 92.3753 cm^3
• Polarizability: 33.48077 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.78
• LOG S: -2.78
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 5