(3E)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenylbut-3-enamide

• ChemBase ID: 496623
• Molecular Formular: C15H16N2OS
• Molecular Mass: 272.36534
• Monoisotopic Mass: 272.09833414
• SMILES: n1c(scc1C)CNC(=O)C/C=C/c1ccccc1
• Canonical SMILES: O=C(NCc1scc(n1)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C15H16N2OS/c1-12-11-19-15(17-12)10-16-14(18)9-5-8-13-6-3-2-4-7-13/h2-8,11H,9-10H2,1H3,(H,16,18)/b8-5+
• InChIKey: JDUZIZPXCZUCBY-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenylbut-3-enamide
• IUPAC Traditional name: (3E)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenylbut-3-enamide
• Synonyms: (3E)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenyl-3-butenamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.544983
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2252975
• LogD (pH = 7.4): 2.2254436
• Log P: 2.2254457
• Molar Refractivity: 78.1426 cm^3
• Polarizability: 29.69934 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.17
• LOG S: -4.08
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5