2,6-dihydroxy-N-[(2-propyl-1,3-thiazol-4-yl)methyl]benzamide

• ChemBase ID: 537887
• Molecular Formular: C14H16N2O3S
• Molecular Mass: 292.35344
• Monoisotopic Mass: 292.08816338
• SMILES: n1c(csc1CCC)CNC(=O)c1c(O)cccc1O
• Canonical SMILES: CCCc1scc(n1)CNC(=O)c1c(O)cccc1O
• InChI: InChI=1S/C14H16N2O3S/c1-2-4-12-16-9(8-20-12)7-15-14(19)13-10(17)5-3-6-11(13)18/h3,5-6,8,17-18H,2,4,7H2,1H3,(H,15,19)
• InChIKey: MRIKHIPONWHXIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dihydroxy-N-[(2-propyl-1,3-thiazol-4-yl)methyl]benzamide
• IUPAC Traditional name: 2,6-dihydroxy-N-[(2-propyl-1,3-thiazol-4-yl)methyl]benzamide
• Synonyms: 2,6-dihydroxy-N-[(2-propyl-1,3-thiazol-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.036958
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.4713514
• LogD (pH = 7.4): 3.3830082
• Log P: 3.4733386
• Molar Refractivity: 76.9623 cm^3
• Polarizability: 29.081572 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.59
• LOG S: -3.82
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 5