2-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)-N-(1,3-thiazol-2-yl)acetamide

• ChemBase ID: 485775
• Molecular Formular: C16H17N3O3S
• Molecular Mass: 331.38948
• Monoisotopic Mass: 331.09906242
• SMILES: c1(NC(=O)CNC(=O)c2c(OCC(=C)C)cccc2)nccs1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NCC(=O)Nc1nccs1
• InChI: InChI=1S/C16H17N3O3S/c1-11(2)10-22-13-6-4-3-5-12(13)15(21)18-9-14(20)19-16-17-7-8-23-16/h3-8H,1,9-10H2,2H3,(H,18,21)(H,17,19,20)
• InChIKey: HIQOWCQBBJRKHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)-N-(1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)-N-(1,3-thiazol-2-yl)acetamide
• Synonyms: 2-[(2-methylprop-2-en-1-yl)oxy]-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.612657
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1198258
• LogD (pH = 7.4): 2.1195772
• Log P: 2.11983
• Molar Refractivity: 88.9846 cm^3
• Polarizability: 33.27196 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.4
• LOG S: -3.67
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 7