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N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-phenylacetamide
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ChemBase ID:
340748
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Molecular Formular:
C22H20FN3O3
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Molecular Mass:
393.4109032
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Monoisotopic Mass:
393.14886974
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SMILES and InChIs
SMILES:
c12c(c3nnc(cc3)OC)cc(cc1CC(O2)CNC(=O)Cc1ccccc1)F
Canonical SMILES:
COc1ccc(nn1)c1cc(F)cc2c1OC(C2)CNC(=O)Cc1ccccc1
InChI:
InChI=1S/C22H20FN3O3/c1-28-21-8-7-19(25-26-21)18-12-16(23)10-15-11-17(29-22(15)18)13-24-20(27)9-14-5-3-2-4-6-14/h2-8,10,12,17H,9,11,13H2,1H3,(H,24,27)
InChIKey:
JLIYXKUMQXOGQA-UHFFFAOYSA-N
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Cite this record
CBID:340748 http://www.chembase.cn/molecule-340748.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-phenylacetamide
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IUPAC Traditional name
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N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-phenylacetamide
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Synonyms
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N-{[5-fluoro-7-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-phenylacetamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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14.445185
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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3.1865528
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LogD (pH = 7.4)
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3.1865542
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Log P
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3.1865542
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Molar Refractivity
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107.0802 cm3
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Polarizability
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41.62908 Å3
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Polar Surface Area
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73.34 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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3.14
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LOG S
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-5.62
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Polar Surface Area
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73.34 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent