4-{3-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]propoxy}benzamide

• ChemBase ID: 575091
• Molecular Formular: C16H15F3N2O3
• Molecular Mass: 340.2971096
• Monoisotopic Mass: 340.10347701
• SMILES: c1(c(=O)n(ccc1)CCCOc1ccc(C(=O)N)cc1)C(F)(F)F
• Canonical SMILES: NC(=O)c1ccc(cc1)OCCCn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C16H15F3N2O3/c17-16(18,19)13-3-1-8-21(15(13)23)9-2-10-24-12-6-4-11(5-7-12)14(20)22/h1,3-8H,2,9-10H2,(H2,20,22)
• InChIKey: FVOCYHVXFYOEJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]propoxy}benzamide
• IUPAC Traditional name: 4-{3-[2-oxo-3-(trifluoromethyl)pyridin-1-yl]propoxy}benzamide
• Synonyms: 4-{3-[2-oxo-3-(trifluoromethyl)pyridin-1(2H)-yl]propoxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.61918
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5551643
• LogD (pH = 7.4): 1.5551652
• Log P: 1.5551652
• Molar Refractivity: 82.7276 cm^3
• Polarizability: 29.791296 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.94
• LOG S: -3.34
• Polar Surface Area: 74.32 Å^2
• Rotatable Bonds: 7