N-{[7-(cyclopent-1-ene-1-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-fluorobenzamide

• ChemBase ID: 671290
• Molecular Formular: C23H24FN3O2
• Molecular Mass: 393.4539632
• Monoisotopic Mass: 393.18525524
• SMILES: N1(C(=O)C2=CCCC2)Cc2c(c(CNC(=O)c3c(F)cccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1F)C)C1=CCCC1
• InChI: InChI=1S/C23H24FN3O2/c1-15-20(13-26-22(28)19-8-4-5-9-21(19)24)18-10-11-27(14-17(18)12-25-15)23(29)16-6-2-3-7-16/h4-6,8-9,12H,2-3,7,10-11,13-14H2,1H3,(H,26,28)
• InChIKey: ZOJZNIDFIHIELV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(cyclopent-1-ene-1-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-fluorobenzamide
• IUPAC Traditional name: N-{[7-(cyclopent-1-ene-1-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-fluorobenzamide
• Synonyms: N-{[7-(1-cyclopenten-1-ylcarbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.173992
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3851395
• LogD (pH = 7.4): 2.5532622
• Log P: 2.5559359
• Molar Refractivity: 110.8973 cm^3
• Polarizability: 41.20423 Å^3
• Polar Surface Area: 62.3 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: 1.9
• LOG S: -6.19
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4