N-(5-{[3-(4-fluoro-3-methylphenyl)-1-methyl-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-6-yl]methyl}thiophen-2-yl)acetamide

• ChemBase ID: 773897
• Molecular Formular: C23H24FN3O2S
• Molecular Mass: 425.5189632
• Monoisotopic Mass: 425.15732624
• SMILES: c12c(n(c(=O)c(c1)c1cc(c(cc1)F)C)C)CCN(C2)Cc1sc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(s1)CN1CCc2c(C1)cc(c(=O)n2C)c1ccc(c(c1)C)F
• InChI: InChI=1S/C23H24FN3O2S/c1-14-10-16(4-6-20(14)24)19-11-17-12-27(9-8-21(17)26(3)23(19)29)13-18-5-7-22(30-18)25-15(2)28/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,25,28)
• InChIKey: COFIMIHJTLVZRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-{[3-(4-fluoro-3-methylphenyl)-1-methyl-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-6-yl]methyl}thiophen-2-yl)acetamide
• IUPAC Traditional name: N-(5-{[3-(4-fluoro-3-methylphenyl)-1-methyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl}thiophen-2-yl)acetamide
• Synonyms: N-(5-{[3-(4-fluoro-3-methylphenyl)-1-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-6(2H)-yl]methyl}-2-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.175741
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.341765
• LogD (pH = 7.4): 2.811211
• Log P: 3.0108461
• Molar Refractivity: 119.9275 cm^3
• Polarizability: 44.175144 Å^3
• Polar Surface Area: 52.65 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: 3.41
• LOG S: -5.07
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 4