N-{[7-(1-benzofuran-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 509787
• Molecular Formular: C27H23N3O5
• Molecular Mass: 469.48862
• Monoisotopic Mass: 469.16377085
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)c4cc5c(OCO5)cc4)c(nc3)C)CC2)oc2c(c1)cccc2
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1ccc3c(c1)OCO3)CCN(C2)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C27H23N3O5/c1-16-21(13-29-26(31)18-6-7-23-24(11-18)34-15-33-23)20-8-9-30(14-19(20)12-28-16)27(32)25-10-17-4-2-3-5-22(17)35-25/h2-7,10-12H,8-9,13-15H2,1H3,(H,29,31)
• InChIKey: PIGLHXVACNWLCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.52445
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2796524
• LogD (pH = 7.4): 2.4477723
• Log P: 2.4504452
• Molar Refractivity: 128.3598 cm^3
• Polarizability: 49.530743 Å^3
• Polar Surface Area: 93.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.06
• LOG S: -6.04
• Polar Surface Area: 93.9 Å^2
• Rotatable Bonds: 4