N-({7-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-fluorobenzamide

• ChemBase ID: 665872
• Molecular Formular: C26H24FN3O4
• Molecular Mass: 461.4848632
• Monoisotopic Mass: 461.17508448
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)Cc2c(c(CNC(=O)c3c(F)cccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1F)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H24FN3O4/c1-16-21(13-29-26(32)20-4-2-3-5-22(20)27)19-8-9-30(14-18(19)12-28-16)25(31)11-17-6-7-23-24(10-17)34-15-33-23/h2-7,10,12H,8-9,11,13-15H2,1H3,(H,29,32)
• InChIKey: MHKIPFMRONJUQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-fluorobenzamide
• IUPAC Traditional name: N-({7-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-fluorobenzamide
• Synonyms: N-{[7-(1,3-benzodioxol-5-ylacetyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.173993
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3233688
• LogD (pH = 7.4): 2.491514
• Log P: 2.4941878
• Molar Refractivity: 123.909 cm^3
• Polarizability: 46.894894 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.51
• LOG S: -5.5
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 5