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

• ChemBase ID: 318036
• Molecular Formular: C10H7F3N2OS
• Molecular Mass: 260.2355896
• Monoisotopic Mass: 260.02311851
• SMILES: c1(c(=O)n(Cc2nccs2)ccc1)C(F)(F)F
• Canonical SMILES: O=c1n(cccc1C(F)(F)F)Cc1nccs1
• InChI: InChI=1S/C10H7F3N2OS/c11-10(12,13)7-2-1-4-15(9(7)16)6-8-14-3-5-17-8/h1-5H,6H2
• InChIKey: RJAFJMNYHULSQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4550523
• LogD (pH = 7.4): 1.456924
• Log P: 1.4569479
• Molar Refractivity: 57.3796 cm^3
• Polarizability: 20.52493 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: 2.1
• LOG S: -2.89
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3