N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase ID: 333961
• Molecular Formular: C26H21F2N3O3
• Molecular Mass: 461.4600464
• Monoisotopic Mass: 461.15509799
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)NCC1Oc2c(c3cc(c(cc3)F)C)cc(cc2C1)F
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccc(c(c1)C)F)CNC(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C26H21F2N3O3/c1-14-9-15(7-8-22(14)28)21-12-17(27)10-16-11-18(34-24(16)21)13-29-25(32)23-19-5-3-4-6-20(19)26(33)31(2)30-23/h3-10,12,18H,11,13H2,1-2H3,(H,29,32)
• InChIKey: ZLVHXVTVSMQKJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC Traditional name: N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-4-oxophthalazine-1-carboxamide
• Synonyms: N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-4-oxo-3,4-dihydro-1-phthalazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.71336
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6247935
• LogD (pH = 7.4): 4.6247916
• Log P: 4.6247935
• Molar Refractivity: 123.549 cm^3
• Polarizability: 46.980892 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.88
• LOG S: -8.2
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 4