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253450-09-8 molecular structure
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6-(2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}ethanesulfinyl)-2,3-dihydro-1,3-benzoxazol-2-one

ChemBase ID: 126120
Molecular Formular: C21H23FN2O3S
Molecular Mass: 402.4823232
Monoisotopic Mass: 402.14134183
SMILES and InChIs

SMILES:
c1cc(F)ccc1CC1CCN(CC1)CCS(=O)c1cc2oc(=O)[nH]c2cc1
Canonical SMILES:
Fc1ccc(cc1)CC1CCN(CC1)CCS(=O)c1ccc2c(c1)oc(=O)[nH]2
InChI:
InChI=1S/C21H23FN2O3S/c22-17-3-1-15(2-4-17)13-16-7-9-24(10-8-16)11-12-28(26)18-5-6-19-20(14-18)27-21(25)23-19/h1-6,14,16H,7-13H2,(H,23,25)
InChIKey:
FCBQJNCAKZSIAH-UHFFFAOYSA-N

Cite this record

CBID:126120 http://www.chembase.cn/molecule-126120.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}ethanesulfinyl)-2,3-dihydro-1,3-benzoxazol-2-one
IUPAC Traditional name
besonprodil
Synonyms
Besonprodil
CI-1041
Besonprodil
CAS Number
253450-09-8
PubChem SID
162220461
PubChem CID
156328
CHEMBL
219631
Chemspider ID
137662
Unique Ingredient Identifier
5K3N2D15WW
Wikipedia Title
Besonprodil

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.382549  H Acceptors
H Donor LogD (pH = 5.5) 0.7478611 
LogD (pH = 7.4) 2.4891758  Log P 2.9175131 
Molar Refractivity 110.3305 cm3 Polarizability 41.626278 Å3
Polar Surface Area 58.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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