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1-(2,1,3-benzoxadiazol-4-ylmethyl)-3-phenylpyrrolidin-3-ol

ChemBase ID: 460279
Molecular Formular: C17H17N3O2
Molecular Mass: 295.33578
Monoisotopic Mass: 295.1320768
SMILES and InChIs

SMILES:
c12c(CN3CC(CC3)(c3ccccc3)O)cccc1non2
Canonical SMILES:
OC1(CCN(C1)Cc1cccc2c1non2)c1ccccc1
InChI:
InChI=1S/C17H17N3O2/c21-17(14-6-2-1-3-7-14)9-10-20(12-17)11-13-5-4-8-15-16(13)19-22-18-15/h1-8,21H,9-12H2
InChIKey:
RVZHAVGZADHFJN-UHFFFAOYSA-N

Cite this record

CBID:460279 http://www.chembase.cn/molecule-460279.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,1,3-benzoxadiazol-4-ylmethyl)-3-phenylpyrrolidin-3-ol
IUPAC Traditional name
1-(2,1,3-benzoxadiazol-4-ylmethyl)-3-phenylpyrrolidin-3-ol
Synonyms
1-(2,1,3-benzoxadiazol-4-ylmethyl)-3-phenylpyrrolidin-3-ol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.669688  H Acceptors
H Donor LogD (pH = 5.5) -1.0279984 
LogD (pH = 7.4) 0.5671775  Log P 2.171007 
Molar Refractivity 84.0386 cm3 Polarizability 33.186954 Å3
Polar Surface Area 62.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.87  LOG S -1.94 
Polar Surface Area 62.39 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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