N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase ID: 453423
• Molecular Formular: C23H21N3O5
• Molecular Mass: 419.42994
• Monoisotopic Mass: 419.14812079
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)NCC1Oc2c(cc(c3nnc(cc3)OC)cc2)C1
• Canonical SMILES: COc1ccc(nn1)c1ccc2c(c1)CC(O2)CNC(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C23H21N3O5/c1-29-21-8-6-17(25-26-21)13-5-7-19-14(9-13)10-15(31-19)11-24-23(28)16-12-30-20-4-2-3-18(27)22(16)20/h5-9,12,15H,2-4,10-11H2,1H3,(H,24,28)
• InChIKey: RNEUTVUVWGSXJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC Traditional name: N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• Synonyms: N-{[5-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.399803
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2758925
• LogD (pH = 7.4): 2.2759044
• Log P: 2.275905
• Molar Refractivity: 113.626 cm^3
• Polarizability: 43.491604 Å^3
• Polar Surface Area: 103.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.56
• LOG S: -5.54
• Polar Surface Area: 103.55 Å^2
• Rotatable Bonds: 4