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4-benzyl-3-ethyl-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-1,4-diazepan-5-one

ChemBase ID: 865798
Molecular Formular: C22H30N4O2
Molecular Mass: 382.4992
Monoisotopic Mass: 382.23687622
SMILES and InChIs

SMILES:
N1(C(=O)CCN(C(=O)CCCn2c(ncc2)C)CC1CC)Cc1ccccc1
Canonical SMILES:
CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)CCCn1ccnc1C
InChI:
InChI=1S/C22H30N4O2/c1-3-20-17-25(21(27)10-7-13-24-15-12-23-18(24)2)14-11-22(28)26(20)16-19-8-5-4-6-9-19/h4-6,8-9,12,15,20H,3,7,10-11,13-14,16-17H2,1-2H3
InChIKey:
QBRXZFBBZSZHRI-UHFFFAOYSA-N

Cite this record

CBID:865798 http://www.chembase.cn/molecule-865798.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-benzyl-3-ethyl-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-1,4-diazepan-5-one
IUPAC Traditional name
4-benzyl-3-ethyl-1-[4-(2-methylimidazol-1-yl)butanoyl]-1,4-diazepan-5-one
Synonyms
4-benzyl-3-ethyl-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-1,4-diazepan-5-one

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 66740621 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) 0.6801247  LogD (pH = 7.4) 1.4479676 
Log P 1.6930345  Molar Refractivity 109.4908 cm3
Polarizability 42.284485 Å3 Polar Surface Area 58.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.93  LOG S -3.64 
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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