2,6-dihydroxy-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}benzamide

• ChemBase ID: 594200
• Molecular Formular: C17H15N3O3S
• Molecular Mass: 341.3843
• Monoisotopic Mass: 341.08341236
• SMILES: n1c(scc1CCNC(=O)c1c(O)cccc1O)c1ccncc1
• Canonical SMILES: O=C(c1c(O)cccc1O)NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C17H15N3O3S/c21-13-2-1-3-14(22)15(13)16(23)19-9-6-12-10-24-17(20-12)11-4-7-18-8-5-11/h1-5,7-8,10,21-22H,6,9H2,(H,19,23)
• InChIKey: HKNRXHOVPIPEJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dihydroxy-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}benzamide
• IUPAC Traditional name: 2,6-dihydroxy-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}benzamide
• Synonyms: 2,6-dihydroxy-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.041907
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.2447438
• LogD (pH = 7.4): 3.1598482
• Log P: 3.24928
• Molar Refractivity: 100.9378 cm^3
• Polarizability: 34.82816 Å^3
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.33
• LOG S: -3.95
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 5