3-[2-(furan-2-yl)-1H-imidazol-1-yl]-4-hydroxybenzonitrile

• ChemBase ID: 455845
• Molecular Formular: C14H9N3O2
• Molecular Mass: 251.24016
• Monoisotopic Mass: 251.06947654
• SMILES: n1(c(ncc1)c1occc1)c1c(ccc(C#N)c1)O
• Canonical SMILES: N#Cc1ccc(c(c1)n1ccnc1c1ccco1)O
• InChI: InChI=1S/C14H9N3O2/c15-9-10-3-4-12(18)11(8-10)17-6-5-16-14(17)13-2-1-7-19-13/h1-8,18H
• InChIKey: MQSKCAURBZPOBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(furan-2-yl)-1H-imidazol-1-yl]-4-hydroxybenzonitrile
• IUPAC Traditional name: 3-[2-(furan-2-yl)imidazol-1-yl]-4-hydroxybenzonitrile
• Synonyms: 3-[2-(2-furyl)-1H-imidazol-1-yl]-4-hydroxybenzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.909171
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3284454
• LogD (pH = 7.4): 2.256907
• Log P: 2.373958
• Molar Refractivity: 89.2014 cm^3
• Polarizability: 26.99461 Å^3
• Polar Surface Area: 74.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -2.94
• Polar Surface Area: 74.98 Å^2
• Rotatable Bonds: 2