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N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-2-(3-methoxyphenyl)acetamide
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ChemBase ID:
321357
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Molecular Formular:
C20H21FN2O3
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Molecular Mass:
356.3907432
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Monoisotopic Mass:
356.15362076
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SMILES and InChIs
SMILES:
N1=C(CC(O1)CNC(=O)Cc1cc(OC)ccc1)Cc1ccc(F)cc1
Canonical SMILES:
COc1cccc(c1)CC(=O)NCC1ON=C(C1)Cc1ccc(cc1)F
InChI:
InChI=1S/C20H21FN2O3/c1-25-18-4-2-3-15(10-18)11-20(24)22-13-19-12-17(23-26-19)9-14-5-7-16(21)8-6-14/h2-8,10,19H,9,11-13H2,1H3,(H,22,24)
InChIKey:
AZPJQJOMFQJLSB-UHFFFAOYSA-N
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Cite this record
CBID:321357 http://www.chembase.cn/molecule-321357.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-2-(3-methoxyphenyl)acetamide
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IUPAC Traditional name
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N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-2-(3-methoxyphenyl)acetamide
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Synonyms
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N-{[3-(4-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-2-(3-methoxyphenyl)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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14.980939
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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3.1651866
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LogD (pH = 7.4)
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3.1673744
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Log P
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3.1674023
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Molar Refractivity
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95.8263 cm3
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Polarizability
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36.89949 Å3
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Polar Surface Area
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59.92 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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1
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Log P
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2.9
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LOG S
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-4.5
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Polar Surface Area
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59.92 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