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1-(2,3-dihydro-1H-inden-2-yl)-4-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,4-diazepane
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ChemBase ID:
321664
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Molecular Formular:
C24H27FN4O
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Molecular Mass:
406.4957832
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Monoisotopic Mass:
406.21688972
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SMILES and InChIs
SMILES:
n1c(onc1Cc1cc(F)ccc1)CN1CCN(C2Cc3c(C2)cccc3)CCC1
Canonical SMILES:
Fc1cccc(c1)Cc1noc(n1)CN1CCCN(CC1)C1Cc2c(C1)cccc2
InChI:
InChI=1S/C24H27FN4O/c25-21-8-3-5-18(13-21)14-23-26-24(30-27-23)17-28-9-4-10-29(12-11-28)22-15-19-6-1-2-7-20(19)16-22/h1-3,5-8,13,22H,4,9-12,14-17H2
InChIKey:
KAMLCWWRHMDGMD-UHFFFAOYSA-N
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Cite this record
CBID:321664 http://www.chembase.cn/molecule-321664.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(2,3-dihydro-1H-inden-2-yl)-4-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,4-diazepane
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IUPAC Traditional name
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1-(2,3-dihydro-1H-inden-2-yl)-4-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,4-diazepane
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Synonyms
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1-(2,3-dihydro-1H-inden-2-yl)-4-{[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane
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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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4
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H Donor
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0
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LogD (pH = 5.5)
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1.0028634
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LogD (pH = 7.4)
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2.6026604
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Log P
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4.350227
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Molar Refractivity
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117.3694 cm3
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Polarizability
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44.04612 Å3
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Polar Surface Area
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45.4 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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true
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H Acceptors
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5
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H Donor
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0
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Log P
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3.69
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LOG S
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-3.54
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Polar Surface Area
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45.4 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