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

ChemBase ID: 322073
Molecular Formular: C20H24N4O2
Molecular Mass: 352.43016
Monoisotopic Mass: 352.18992603
SMILES and InChIs

SMILES:
C(=O)(N1CCN(C(=O)C2CCC2)CCC1)c1ccc(n2cncc2)cc1
Canonical SMILES:
O=C(c1ccc(cc1)n1ccnc1)N1CCCN(CC1)C(=O)C1CCC1
InChI:
InChI=1S/C20H24N4O2/c25-19(16-3-1-4-16)22-10-2-11-23(14-13-22)20(26)17-5-7-18(8-6-17)24-12-9-21-15-24/h5-9,12,15-16H,1-4,10-11,13-14H2
InChIKey:
MRGYSDMQPSXILR-UHFFFAOYSA-N

Cite this record

CBID:322073 http://www.chembase.cn/molecule-322073.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-cyclobutanecarbonyl-4-[4-(1H-imidazol-1-yl)benzoyl]-1,4-diazepane
IUPAC Traditional name
1-cyclobutanecarbonyl-4-[4-(imidazol-1-yl)benzoyl]-1,4-diazepane
Synonyms
1-(cyclobutylcarbonyl)-4-[4-(1H-imidazol-1-yl)benzoyl]-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) 0.9174027  LogD (pH = 7.4) 1.3601924 
Log P 1.3927413  Molar Refractivity 110.0651 cm3
Polarizability 38.412052 Å3 Polar Surface Area 58.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.81  LOG S -2.46 
Polar Surface Area 58.44 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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