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1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-4-(furan-2-carbonyl)-1,4-diazepane

ChemBase ID: 320532
Molecular Formular: C20H22N4O3
Molecular Mass: 366.41368
Monoisotopic Mass: 366.16919058
SMILES and InChIs

SMILES:
n1c(onc1Cc1ccccc1)CN1CCN(C(=O)c2occc2)CCC1
Canonical SMILES:
O=C(c1ccco1)N1CCCN(CC1)Cc1onc(n1)Cc1ccccc1
InChI:
InChI=1S/C20H22N4O3/c25-20(17-8-4-13-26-17)24-10-5-9-23(11-12-24)15-19-21-18(22-27-19)14-16-6-2-1-3-7-16/h1-4,6-8,13H,5,9-12,14-15H2
InChIKey:
OFUHWJLFARHVNP-UHFFFAOYSA-N

Cite this record

CBID:320532 http://www.chembase.cn/molecule-320532.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-4-(furan-2-carbonyl)-1,4-diazepane
IUPAC Traditional name
1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-4-(furan-2-carbonyl)-1,4-diazepane
Synonyms
1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-4-(2-furoyl)-1,4-diazepane

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11020157 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 1.8443564  LogD (pH = 7.4) 2.20169 
Log P 2.2088203  Molar Refractivity 102.1382 cm3
Polarizability 37.960968 Å3 Polar Surface Area 75.61 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.26  LOG S -1.96 
Polar Surface Area 75.61 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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