3-fluoro-4-methoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide

• ChemBase ID: 573916
• Molecular Formular: C13H13FN2O2S
• Molecular Mass: 280.3179232
• Monoisotopic Mass: 280.06817689
• SMILES: n1c(scc1C)CNC(=O)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)C(=O)NCc1scc(n1)C
• InChI: InChI=1S/C13H13FN2O2S/c1-8-7-19-12(16-8)6-15-13(17)9-3-4-11(18-2)10(14)5-9/h3-5,7H,6H2,1-2H3,(H,15,17)
• InChIKey: PFOAJSRWAVNTQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-methoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
• IUPAC Traditional name: 3-fluoro-4-methoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
• Synonyms: 3-fluoro-4-methoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.158361
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6202471
• LogD (pH = 7.4): 1.6203934
• Log P: 1.6203954
• Molar Refractivity: 70.4522 cm^3
• Polarizability: 26.415602 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.95
• LOG S: -3.95
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3