(5-{1-[2-(hydroxymethyl)-1H-1,3-benzodiazol-5-yl]-1H-imidazol-2-yl}furan-2-yl)methanol

• ChemBase ID: 726797
• Molecular Formular: C16H14N4O3
• Molecular Mass: 310.30736
• Monoisotopic Mass: 310.10659033
• SMILES: c1(n(c2cc3nc([nH]c3cc2)CO)ccn1)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nccn1c1ccc2c(c1)nc([nH]2)CO
• InChI: InChI=1S/C16H14N4O3/c21-8-11-2-4-14(23-11)16-17-5-6-20(16)10-1-3-12-13(7-10)19-15(9-22)18-12/h1-7,21-22H,8-9H2,(H,18,19)
• InChIKey: YEABCVKPQRFTMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{1-[2-(hydroxymethyl)-1H-1,3-benzodiazol-5-yl]-1H-imidazol-2-yl}furan-2-yl)methanol
• IUPAC Traditional name: (5-{1-[2-(hydroxymethyl)-1H-1,3-benzodiazol-5-yl]imidazol-2-yl}furan-2-yl)methanol
• Synonyms: (5-{1-[2-(hydroxymethyl)-1H-benzimidazol-5-yl]-1H-imidazol-2-yl}-2-furyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.969799
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.45442343
• LogD (pH = 7.4): 0.56462204
• Log P: 0.5661534
• Molar Refractivity: 103.2457 cm^3
• Polarizability: 33.783447 Å^3
• Polar Surface Area: 100.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.48
• LOG S: -1.87
• Polar Surface Area: 100.1 Å^2
• Rotatable Bonds: 4