N-({7-[2-(3,4-difluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-fluorobenzamide

• ChemBase ID: 354111
• Molecular Formular: C25H22F3N3O2
• Molecular Mass: 453.4562896
• Monoisotopic Mass: 453.16641162
• SMILES: N1(C(=O)Cc2cc(c(cc2)F)F)Cc2c(c(CNC(=O)c3c(F)cccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1F)C)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C25H22F3N3O2/c1-15-20(13-30-25(33)19-4-2-3-5-21(19)26)18-8-9-31(14-17(18)12-29-15)24(32)11-16-6-7-22(27)23(28)10-16/h2-7,10,12H,8-9,11,13-14H2,1H3,(H,30,33)
• InChIKey: OLRQBWSKJBJOBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[2-(3,4-difluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-fluorobenzamide
• IUPAC Traditional name: N-({7-[2-(3,4-difluorophenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-fluorobenzamide
• Synonyms: N-({7-[(3,4-difluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.173993
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9855392
• LogD (pH = 7.4): 3.1536844
• Log P: 3.1563582
• Molar Refractivity: 118.5749 cm^3
• Polarizability: 43.81068 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.16
• LOG S: -6.73
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5