N-[(2-chloro-6-fluorophenyl)methyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 344200
• Molecular Formular: C14H14ClFN2OS
• Molecular Mass: 312.7901632
• Monoisotopic Mass: 312.04993998
• SMILES: c1(nc(sc1)CCC)C(=O)NCc1c(F)cccc1Cl
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1c(F)cccc1Cl
• InChI: InChI=1S/C14H14ClFN2OS/c1-2-4-13-18-12(8-20-13)14(19)17-7-9-10(15)5-3-6-11(9)16/h3,5-6,8H,2,4,7H2,1H3,(H,17,19)
• InChIKey: LMDZTKPUKVLZMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-6-fluorophenyl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[(2-chloro-6-fluorophenyl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• Synonyms: N-(2-chloro-6-fluorobenzyl)-2-propyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.0982275
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8315918
• LogD (pH = 7.4): 3.8315866
• Log P: 3.8315942
• Molar Refractivity: 78.1719 cm^3
• Polarizability: 29.469303 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: 3.1
• LOG S: -4.13
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5