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N-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
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ChemBase ID:
370548
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Molecular Formular:
C21H22FN3O
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Molecular Mass:
351.4172832
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Monoisotopic Mass:
351.17469056
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SMILES and InChIs
SMILES:
n1c(onc1Cc1cc(F)ccc1)CN(C1c2c(CCC1)cccc2)C
Canonical SMILES:
Fc1cccc(c1)Cc1noc(n1)CN(C1CCCc2c1cccc2)C
InChI:
InChI=1S/C21H22FN3O/c1-25(19-11-5-8-16-7-2-3-10-18(16)19)14-21-23-20(24-26-21)13-15-6-4-9-17(22)12-15/h2-4,6-7,9-10,12,19H,5,8,11,13-14H2,1H3
InChIKey:
JCDQPIFNIIMVEJ-UHFFFAOYSA-N
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Cite this record
CBID:370548 http://www.chembase.cn/molecule-370548.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
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IUPAC Traditional name
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N-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
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Synonyms
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N-{[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-1,2,3,4-tetrahydro-1-naphthalenamine
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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)
H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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3.3997247
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LogD (pH = 7.4)
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4.83634
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Log P
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5.0160084
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Molar Refractivity
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100.9009 cm3
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Polarizability
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37.798687 Å3
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Polar Surface Area
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42.16 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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false
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H Acceptors
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4
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H Donor
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0
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Log P
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4.05
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LOG S
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-4.05
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Polar Surface Area
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42.16 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