6-methyl-1-(1,3-thiazol-4-ylmethyl)-4-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 522798
• Molecular Formular: C11H9F3N2OS
• Molecular Mass: 274.2621696
• Monoisotopic Mass: 274.03876858
• SMILES: n1(c(=O)cc(C(F)(F)F)cc1C)Cc1ncsc1
• Canonical SMILES: Cc1cc(cc(=O)n1Cc1cscn1)C(F)(F)F
• InChI: InChI=1S/C11H9F3N2OS/c1-7-2-8(11(12,13)14)3-10(17)16(7)4-9-5-18-6-15-9/h2-3,5-6H,4H2,1H3
• InChIKey: WPYDEBKNGBUQDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1-(1,3-thiazol-4-ylmethyl)-4-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-methyl-1-(1,3-thiazol-4-ylmethyl)-4-(trifluoromethyl)pyridin-2-one
• Synonyms: 6-methyl-1-(1,3-thiazol-4-ylmethyl)-4-(trifluoromethyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5137327
• LogD (pH = 7.4): 1.5151191
• Log P: 1.5151368
• Molar Refractivity: 63.2744 cm^3
• Polarizability: 22.313522 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.74
• LOG S: -2.69
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3