3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}benzamide

• ChemBase ID: 554043
• Molecular Formular: C18H21N3O2S
• Molecular Mass: 343.44324
• Monoisotopic Mass: 343.13544793
• SMILES: c1(c(snn1)CNC(=O)c1cc(C#CC(O)(C)C)ccc1)C(C)C
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NCc1snnc1C(C)C
• InChI: InChI=1S/C18H21N3O2S/c1-12(2)16-15(24-21-20-16)11-19-17(22)14-7-5-6-13(10-14)8-9-18(3,4)23/h5-7,10,12,23H,11H2,1-4H3,(H,19,22)
• InChIKey: LSMOUVCMOWNNPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]benzamide
• Synonyms: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6349125
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2717497
• LogD (pH = 7.4): 3.2717502
• Log P: 3.2717505
• Molar Refractivity: 94.0255 cm^3
• Polarizability: 35.704163 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.41
• LOG S: -2.91
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 6