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1-{4-[(4-acetylphenyl)methyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one

ChemBase ID: 321673
Molecular Formular: C17H24N2O3
Molecular Mass: 304.38406
Monoisotopic Mass: 304.17869264
SMILES and InChIs

SMILES:
N1(C(=O)COC)CCN(Cc2ccc(C(=O)C)cc2)CCC1
Canonical SMILES:
COCC(=O)N1CCCN(CC1)Cc1ccc(cc1)C(=O)C
InChI:
InChI=1S/C17H24N2O3/c1-14(20)16-6-4-15(5-7-16)12-18-8-3-9-19(11-10-18)17(21)13-22-2/h4-7H,3,8-13H2,1-2H3
InChIKey:
XZGFPXFUTUBKSH-UHFFFAOYSA-N

Cite this record

CBID:321673 http://www.chembase.cn/molecule-321673.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{4-[(4-acetylphenyl)methyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one
IUPAC Traditional name
1-{4-[(4-acetylphenyl)methyl]-1,4-diazepan-1-yl}-2-methoxyethanone
Synonyms
1-(4-{[4-(methoxyacetyl)-1,4-diazepan-1-yl]methyl}phenyl)ethanone

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11181753 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 16.086836  H Acceptors
H Donor LogD (pH = 5.5) -0.98906535 
LogD (pH = 7.4) 0.31090814  Log P 0.43214223 
Molar Refractivity 86.6436 cm3 Polarizability 33.332283 Å3
Polar Surface Area 49.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.95  LOG S -2.23 
Polar Surface Area 49.85 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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