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4-{[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-oxazepan-6-ol

ChemBase ID: 320609
Molecular Formular: C14H16ClN3O3
Molecular Mass: 309.74814
Monoisotopic Mass: 309.08801907
SMILES and InChIs

SMILES:
c1(nc(on1)CN1CC(O)COCC1)c1c(Cl)cccc1
Canonical SMILES:
OC1COCCN(C1)Cc1onc(n1)c1ccccc1Cl
InChI:
InChI=1S/C14H16ClN3O3/c15-12-4-2-1-3-11(12)14-16-13(21-17-14)8-18-5-6-20-9-10(19)7-18/h1-4,10,19H,5-9H2
InChIKey:
DIMZIUGCRSDSPQ-UHFFFAOYSA-N

Cite this record

CBID:320609 http://www.chembase.cn/molecule-320609.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-oxazepan-6-ol
IUPAC Traditional name
4-{[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-oxazepan-6-ol
Synonyms
4-{[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-oxazepan-6-ol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11030002 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.097121  H Acceptors
H Donor LogD (pH = 5.5) 0.99579906 
LogD (pH = 7.4) 1.8519964  Log P 1.8877047 
Molar Refractivity 89.7967 cm3 Polarizability 30.808474 Å3
Polar Surface Area 71.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.76  LOG S -2.81 
Polar Surface Area 71.62 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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