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2-(3,4-dimethoxyphenyl)-N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
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ChemBase ID:
320887
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Molecular Formular:
C25H26FN3O4
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Molecular Mass:
451.4900432
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Monoisotopic Mass:
451.19073455
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SMILES and InChIs
SMILES:
c12c(cc(c3nc(cnc3C)C)cc2F)CC(O1)CNC(=O)Cc1cc(c(cc1)OC)OC
Canonical SMILES:
COc1cc(ccc1OC)CC(=O)NCC1Cc2c(O1)c(F)cc(c2)c1nc(C)cnc1C
InChI:
InChI=1S/C25H26FN3O4/c1-14-12-27-15(2)24(29-14)17-9-18-10-19(33-25(18)20(26)11-17)13-28-23(30)8-16-5-6-21(31-3)22(7-16)32-4/h5-7,9,11-12,19H,8,10,13H2,1-4H3,(H,28,30)
InChIKey:
LRJBGJHVPCOGMD-UHFFFAOYSA-N
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Cite this record
CBID:320887 http://www.chembase.cn/molecule-320887.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(3,4-dimethoxyphenyl)-N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
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IUPAC Traditional name
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2-(3,4-dimethoxyphenyl)-N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
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Synonyms
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2-(3,4-dimethoxyphenyl)-N-{[5-(3,6-dimethyl-2-pyrazinyl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
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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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14.387826
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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2.4592333
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LogD (pH = 7.4)
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2.4592628
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Log P
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2.4592633
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Molar Refractivity
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120.3927 cm3
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Polarizability
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47.664234 Å3
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Polar Surface Area
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82.57 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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1
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Log P
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3.22
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LOG S
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-5.98
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Polar Surface Area
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82.57 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