N-{[3-methyl-7-(5-propyl-1,2-oxazole-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-phenoxypropanamide

• ChemBase ID: 698333
• Molecular Formular: C26H30N4O4
• Molecular Mass: 462.5408
• Monoisotopic Mass: 462.22670546
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)CCOc4ccccc4)c(nc3)C)CC2)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)CCOc1ccccc1)C
• InChI: InChI=1S/C26H30N4O4/c1-3-7-21-14-24(29-34-21)26(32)30-12-10-22-19(17-30)15-27-18(2)23(22)16-28-25(31)11-13-33-20-8-5-4-6-9-20/h4-6,8-9,14-15H,3,7,10-13,16-17H2,1-2H3,(H,28,31)
• InChIKey: CGEQGDMAYYPFJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-methyl-7-(5-propyl-1,2-oxazole-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-phenoxypropanamide
• IUPAC Traditional name: N-{[3-methyl-7-(5-propyl-1,2-oxazole-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-3-phenoxypropanamide
• Synonyms: N-({3-methyl-7-[(5-propyl-3-isoxazolyl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.682428
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3940654
• LogD (pH = 7.4): 2.562204
• Log P: 2.564877
• Molar Refractivity: 129.21 cm^3
• Polarizability: 48.714523 Å^3
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.77
• LOG S: -5.88
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 7