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1-[4-(morpholine-4-sulfonyl)-1,4-diazepan-1-yl]-2-phenylethan-1-one

ChemBase ID: 321196
Molecular Formular: C17H25N3O4S
Molecular Mass: 367.4631
Monoisotopic Mass: 367.1565773
SMILES and InChIs

SMILES:
S(=O)(=O)(N1CCN(C(=O)Cc2ccccc2)CCC1)N1CCOCC1
Canonical SMILES:
O=C(N1CCCN(CC1)S(=O)(=O)N1CCOCC1)Cc1ccccc1
InChI:
InChI=1S/C17H25N3O4S/c21-17(15-16-5-2-1-3-6-16)18-7-4-8-19(10-9-18)25(22,23)20-11-13-24-14-12-20/h1-3,5-6H,4,7-15H2
InChIKey:
BSAZENHUHGFGDN-UHFFFAOYSA-N

Cite this record

CBID:321196 http://www.chembase.cn/molecule-321196.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(morpholine-4-sulfonyl)-1,4-diazepan-1-yl]-2-phenylethan-1-one
IUPAC Traditional name
1-[4-(morpholine-4-sulfonyl)-1,4-diazepan-1-yl]-2-phenylethanone
Synonyms
1-(morpholin-4-ylsulfonyl)-4-(phenylacetyl)-1,4-diazepane

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)
H Acceptors H Donor
LogD (pH = 5.5) -0.34678668  LogD (pH = 7.4) -0.34678662 
Log P -0.34678662  Molar Refractivity 95.4115 cm3
Polarizability 37.90476 Å3 Polar Surface Area 70.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.82  LOG S -2.49 
Polar Surface Area 70.16 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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