1-{3-[2-(3-hydroxypropyl)-1H-1,3-benzodiazol-1-yl]phenyl}ethan-1-one

• ChemBase ID: 632638
• Molecular Formular: C18H18N2O2
• Molecular Mass: 294.34772
• Monoisotopic Mass: 294.13682783
• SMILES: n1(c(nc2c1cccc2)CCCO)c1cc(C(=O)C)ccc1
• Canonical SMILES: OCCCc1nc2c(n1c1cccc(c1)C(=O)C)cccc2
• InChI: InChI=1S/C18H18N2O2/c1-13(22)14-6-4-7-15(12-14)20-17-9-3-2-8-16(17)19-18(20)10-5-11-21/h2-4,6-9,12,21H,5,10-11H2,1H3
• InChIKey: WQVSWDBOJBROGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(3-hydroxypropyl)-1H-1,3-benzodiazol-1-yl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{3-[2-(3-hydroxypropyl)-1,3-benzodiazol-1-yl]phenyl}ethanone
• Synonyms: 1-{3-[2-(3-hydroxypropyl)-1H-benzimidazol-1-yl]phenyl}ethanone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.32
• LOG S: -3.33
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 95.9622 cm^3
• Polarizability: 34.759495 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.716187
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1543586
• LogD (pH = 7.4): 2.5224073
• Log P: 2.5302768