{5-[1-(1,3-benzothiazol-6-yl)-1H-imidazol-2-yl]furan-2-yl}methanol

• ChemBase ID: 539465
• Molecular Formular: C15H11N3O2S
• Molecular Mass: 297.33174
• Monoisotopic Mass: 297.05719761
• SMILES: c1(n(c2cc3scnc3cc2)ccn1)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nccn1c1ccc2c(c1)scn2
• InChI: InChI=1S/C15H11N3O2S/c19-8-11-2-4-13(20-11)15-16-5-6-18(15)10-1-3-12-14(7-10)21-9-17-12/h1-7,9,19H,8H2
• InChIKey: YBXAMWYOHYPUPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[1-(1,3-benzothiazol-6-yl)-1H-imidazol-2-yl]furan-2-yl}methanol
• IUPAC Traditional name: {5-[1-(1,3-benzothiazol-6-yl)imidazol-2-yl]furan-2-yl}methanol
• Synonyms: {5-[1-(1,3-benzothiazol-6-yl)-1H-imidazol-2-yl]-2-furyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.701245
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.069171
• LogD (pH = 7.4): 2.113701
• Log P: 2.1143045
• Molar Refractivity: 99.263 cm^3
• Polarizability: 32.30332 Å^3
• Polar Surface Area: 64.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.82
• LOG S: -2.92
• Polar Surface Area: 64.08 Å^2
• Rotatable Bonds: 3