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2-acetamido-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide
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ChemBase ID:
470672
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Molecular Formular:
C20H19F3N2O4
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Molecular Mass:
408.3710696
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Monoisotopic Mass:
408.12969176
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SMILES and InChIs
SMILES:
C(Oc1cc(c2cc3c(OC(C3)CNC(=O)CNC(=O)C)cc2)ccc1)(F)(F)F
Canonical SMILES:
O=C(CNC(=O)C)NCC1Cc2c(O1)ccc(c2)c1cccc(c1)OC(F)(F)F
InChI:
InChI=1S/C20H19F3N2O4/c1-12(26)24-11-19(27)25-10-17-9-15-7-14(5-6-18(15)28-17)13-3-2-4-16(8-13)29-20(21,22)23/h2-8,17H,9-11H2,1H3,(H,24,26)(H,25,27)
InChIKey:
QDSTVGLNYDYDSX-UHFFFAOYSA-N
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Cite this record
CBID:470672 http://www.chembase.cn/molecule-470672.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-acetamido-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide
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IUPAC Traditional name
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2-acetamido-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide
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Synonyms
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N~2~-acetyl-N~1~-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)glycinamide
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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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13.012793
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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2.9101467
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LogD (pH = 7.4)
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2.9101458
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Log P
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2.9101467
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Molar Refractivity
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93.9046 cm3
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Polarizability
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38.283375 Å3
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Polar Surface Area
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76.66 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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4
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H Donor
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2
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Log P
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3.56
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LOG S
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-4.57
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Polar Surface Area
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76.66 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent