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

• ChemBase ID: 559413
• Molecular Formular: C17H18N2O2S
• Molecular Mass: 314.40202
• Monoisotopic Mass: 314.10889883
• SMILES: C(#Cc1cc(C(=O)NCCc2ncsc2)ccc1)C(O)(C)C
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NCCc1cscn1
• InChI: InChI=1S/C17H18N2O2S/c1-17(2,21)8-6-13-4-3-5-14(10-13)16(20)18-9-7-15-11-22-12-19-15/h3-5,10-12,21H,7,9H2,1-2H3,(H,18,20)
• InChIKey: YXNRXZPARWXGGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.673556
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1526694
• LogD (pH = 7.4): 2.1529548
• Log P: 2.1529586
• Molar Refractivity: 85.5361 cm^3
• Polarizability: 32.939827 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.9
• LOG S: -3.12
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 6