(2E)-N-{[7-(1-benzofuran-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-phenylprop-2-enamide

• ChemBase ID: 784212
• Molecular Formular: C28H25N3O3
• Molecular Mass: 451.5164
• Monoisotopic Mass: 451.18959168
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)/C=C/c4ccccc4)c(nc3)C)CC2)oc2c(c1)cccc2
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)c1cc2c(o1)cccc2)/C=C/c1ccccc1
• InChI: InChI=1S/C28H25N3O3/c1-19-24(17-30-27(32)12-11-20-7-3-2-4-8-20)23-13-14-31(18-22(23)16-29-19)28(33)26-15-21-9-5-6-10-25(21)34-26/h2-12,15-16H,13-14,17-18H2,1H3,(H,30,32)/b12-11+
• InChIKey: IKRVWEHSEJQVLZ-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.147091
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1616757
• LogD (pH = 7.4): 3.3297963
• Log P: 3.3324692
• Molar Refractivity: 132.3386 cm^3
• Polarizability: 50.804802 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.02
• LOG S: -7.32
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5