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4-(2-methylpropyl)-1-[2-(2,3,4-trifluorophenyl)acetyl]-1,4-diazepan-5-one

ChemBase ID: 410155
Molecular Formular: C17H21F3N2O2
Molecular Mass: 342.3560496
Monoisotopic Mass: 342.15551258
SMILES and InChIs

SMILES:
N1(C(=O)CCN(C(=O)Cc2c(c(c(cc2)F)F)F)CC1)CC(C)C
Canonical SMILES:
CC(CN1CCN(CCC1=O)C(=O)Cc1ccc(c(c1F)F)F)C
InChI:
InChI=1S/C17H21F3N2O2/c1-11(2)10-22-8-7-21(6-5-14(22)23)15(24)9-12-3-4-13(18)17(20)16(12)19/h3-4,11H,5-10H2,1-2H3
InChIKey:
JJWWMKUJBYTIHW-UHFFFAOYSA-N

Cite this record

CBID:410155 http://www.chembase.cn/molecule-410155.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-methylpropyl)-1-[2-(2,3,4-trifluorophenyl)acetyl]-1,4-diazepan-5-one
IUPAC Traditional name
4-(2-methylpropyl)-1-[2-(2,3,4-trifluorophenyl)acetyl]-1,4-diazepan-5-one
Synonyms
4-isobutyl-1-[(2,3,4-trifluorophenyl)acetyl]-1,4-diazepan-5-one

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 24361004 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) 2.1076932  LogD (pH = 7.4) 2.1076932 
Log P 2.1076932  Molar Refractivity 83.8052 cm3
Polarizability 31.452599 Å3 Polar Surface Area 40.62 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.74  LOG S -2.6 
Polar Surface Area 40.62 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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