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2-(1H-imidazol-1-yl)-1-{3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]morpholin-4-yl}ethan-1-one

ChemBase ID: 322809
Molecular Formular: C17H27N5O3
Molecular Mass: 349.42798
Monoisotopic Mass: 349.21138975
SMILES and InChIs

SMILES:
N1(C(=O)Cn2cncc2)C(CC(=O)N2CCN(CCC2)C)COCC1
Canonical SMILES:
CN1CCCN(CC1)C(=O)CC1COCCN1C(=O)Cn1ccnc1
InChI:
InChI=1S/C17H27N5O3/c1-19-4-2-5-21(8-7-19)16(23)11-15-13-25-10-9-22(15)17(24)12-20-6-3-18-14-20/h3,6,14-15H,2,4-5,7-13H2,1H3
InChIKey:
WZBNYXDDLHPOHX-UHFFFAOYSA-N

Cite this record

CBID:322809 http://www.chembase.cn/molecule-322809.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1H-imidazol-1-yl)-1-{3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]morpholin-4-yl}ethan-1-one
IUPAC Traditional name
2-(imidazol-1-yl)-1-{3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]morpholin-4-yl}ethanone
Synonyms
1-{[4-(1H-imidazol-1-ylacetyl)-3-morpholinyl]acetyl}-4-methyl-1,4-diazepane

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11343379 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)
H Acceptors H Donor
LogD (pH = 5.5) -4.743439  LogD (pH = 7.4) -2.5096674 
Log P -1.6994038  Molar Refractivity 93.6695 cm3
Polarizability 36.14971 Å3 Polar Surface Area 70.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.63  LOG S -2.52 
Polar Surface Area 70.91 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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