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

ChemBase ID: 340602
Molecular Formular: C22H27N3O3S
Molecular Mass: 413.53308
Monoisotopic Mass: 413.17731274
SMILES and InChIs

SMILES:
N1(C(=O)c2scnc2)CC(=O)N(CC(C1)OCc1ccccc1)C1CCCCC1
Canonical SMILES:
O=C(c1scnc1)N1CC(OCc2ccccc2)CN(C(=O)C1)C1CCCCC1
InChI:
InChI=1S/C22H27N3O3S/c26-21-14-24(22(27)20-11-23-16-29-20)12-19(28-15-17-7-3-1-4-8-17)13-25(21)18-9-5-2-6-10-18/h1,3-4,7-8,11,16,18-19H,2,5-6,9-10,12-15H2
InChIKey:
WNQDOECXBHQNOM-UHFFFAOYSA-N

Cite this record

CBID:340602 http://www.chembase.cn/molecule-340602.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(benzyloxy)-1-cyclohexyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one
IUPAC Traditional name
6-(benzyloxy)-1-cyclohexyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one
Synonyms
6-(benzyloxy)-1-cyclohexyl-4-(1,3-thiazol-5-ylcarbonyl)-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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Log P 2.5458736  Molar Refractivity 111.994 cm3
Polarizability 43.115757 Å3 Polar Surface Area 62.74 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 18.400988  H Acceptors
H Donor LogD (pH = 5.5) 2.545869 
LogD (pH = 7.4) 2.5458734 
Log P 4.15  LOG S -3.18 
Polar Surface Area 62.74 Å2 Rotatable Bonds
H Acceptors H Donor

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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