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6-(benzyloxy)-1-cyclohexyl-4-(5-ethyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-2-one

ChemBase ID: 370744
Molecular Formular: C24H31N3O4
Molecular Mass: 425.52064
Monoisotopic Mass: 425.23145649
SMILES and InChIs

SMILES:
c1(C(=O)N2CC(=O)N(CC(C2)OCc2ccccc2)C2CCCCC2)noc(c1)CC
Canonical SMILES:
CCc1onc(c1)C(=O)N1CC(OCc2ccccc2)CN(C(=O)C1)C1CCCCC1
InChI:
InChI=1S/C24H31N3O4/c1-2-20-13-22(25-31-20)24(29)26-14-21(30-17-18-9-5-3-6-10-18)15-27(23(28)16-26)19-11-7-4-8-12-19/h3,5-6,9-10,13,19,21H,2,4,7-8,11-12,14-17H2,1H3
InChIKey:
UEIYKAXLVNYTNJ-UHFFFAOYSA-N

Cite this record

CBID:370744 http://www.chembase.cn/molecule-370744.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(benzyloxy)-1-cyclohexyl-4-(5-ethyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-2-one
IUPAC Traditional name
6-(benzyloxy)-1-cyclohexyl-4-(5-ethyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-2-one
Synonyms
6-(benzyloxy)-1-cyclohexyl-4-[(5-ethyl-3-isoxazolyl)carbonyl]-1,4-diazepan-2-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 18.399961  H Acceptors
H Donor LogD (pH = 5.5) 3.2271209 
LogD (pH = 7.4) 3.2271209  Log P 3.2271209 
Molar Refractivity 117.7452 cm3 Polarizability 44.91593 Å3
Polar Surface Area 75.88 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.56  LOG S -3.96 
Polar Surface Area 75.88 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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