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1-(4-fluorophenyl)-4-[2-(1H-imidazol-2-yl)benzoyl]-1,4-diazepane

ChemBase ID: 341089
Molecular Formular: C21H21FN4O
Molecular Mass: 364.4160432
Monoisotopic Mass: 364.16993953
SMILES and InChIs

SMILES:
C(=O)(c1c(c2ncc[nH]2)cccc1)N1CCN(c2ccc(cc2)F)CCC1
Canonical SMILES:
Fc1ccc(cc1)N1CCCN(CC1)C(=O)c1ccccc1c1[nH]ccn1
InChI:
InChI=1S/C21H21FN4O/c22-16-6-8-17(9-7-16)25-12-3-13-26(15-14-25)21(27)19-5-2-1-4-18(19)20-23-10-11-24-20/h1-2,4-11H,3,12-15H2,(H,23,24)
InChIKey:
ORFXBRBCGFVCPK-UHFFFAOYSA-N

Cite this record

CBID:341089 http://www.chembase.cn/molecule-341089.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-fluorophenyl)-4-[2-(1H-imidazol-2-yl)benzoyl]-1,4-diazepane
IUPAC Traditional name
1-(4-fluorophenyl)-4-[2-(1H-imidazol-2-yl)benzoyl]-1,4-diazepane
Synonyms
1-(4-fluorophenyl)-4-[2-(1H-imidazol-2-yl)benzoyl]-1,4-diazepane

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13972002 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 12.354474  H Acceptors
H Donor LogD (pH = 5.5) 2.5291371 
LogD (pH = 7.4) 3.099194  Log P 3.11844 
Molar Refractivity 114.6166 cm3 Polarizability 39.10757 Å3
Polar Surface Area 52.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.29  LOG S -2.96 
Polar Surface Area 52.23 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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