3-hydroxy-2-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]benzamide

• ChemBase ID: 732122
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: n1c(scc1C)C(NC(=O)c1c(c(O)ccc1)C)C
• Canonical SMILES: Cc1csc(n1)C(NC(=O)c1cccc(c1C)O)C
• InChI: InChI=1S/C14H16N2O2S/c1-8-7-19-14(15-8)10(3)16-13(18)11-5-4-6-12(17)9(11)2/h4-7,10,17H,1-3H3,(H,16,18)
• InChIKey: MYSBMPOQEQCKKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 2.413985
• Molar Refractivity: 75.2886 cm^3
• Polarizability: 28.363863 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.28159
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.413786
• LogD (pH = 7.4): 2.4083507

供应商提供(Chembridge)

• Log P: 2.8
• LOG S: -3.03
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2