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4-(5-phenyl-1,2,4-oxadiazol-3-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

ChemBase ID: 865829
Molecular Formular: C18H24N4O3
Molecular Mass: 344.40816
Monoisotopic Mass: 344.18484065
SMILES and InChIs

SMILES:
n1c(noc1c1ccccc1)N1CC(CN2CCCC2)(O)COCC1
Canonical SMILES:
OC1(COCCN(C1)c1noc(n1)c1ccccc1)CN1CCCC1
InChI:
InChI=1S/C18H24N4O3/c23-18(12-21-8-4-5-9-21)13-22(10-11-24-14-18)17-19-16(25-20-17)15-6-2-1-3-7-15/h1-3,6-7,23H,4-5,8-14H2
InChIKey:
ZRLXIMHZFVVWQV-UHFFFAOYSA-N

Cite this record

CBID:865829 http://www.chembase.cn/molecule-865829.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(5-phenyl-1,2,4-oxadiazol-3-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
IUPAC Traditional name
4-(5-phenyl-1,2,4-oxadiazol-3-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
Synonyms
4-(5-phenyl-1,2,4-oxadiazol-3-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-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 13.263885  H Acceptors
H Donor LogD (pH = 5.5) -1.1976038 
LogD (pH = 7.4) 0.4304391  Log P 1.962247 
Molar Refractivity 106.637 cm3 Polarizability 36.65589 Å3
Polar Surface Area 74.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.7  LOG S -1.83 
Polar Surface Area 74.86 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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