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4-[(4-fluorophenyl)methyl]-1-(1,2-oxazole-3-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one

ChemBase ID: 470034
Molecular Formular: C19H22FN3O3
Molecular Mass: 359.3946832
Monoisotopic Mass: 359.1645198
SMILES and InChIs

SMILES:
N1(C(CN(C(=O)c2nocc2)CCC1=O)C(C)C)Cc1ccc(F)cc1
Canonical SMILES:
CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)c1nocc1)C
InChI:
InChI=1S/C19H22FN3O3/c1-13(2)17-12-22(19(25)16-8-10-26-21-16)9-7-18(24)23(17)11-14-3-5-15(20)6-4-14/h3-6,8,10,13,17H,7,9,11-12H2,1-2H3
InChIKey:
USBNHHCOYYDQKQ-UHFFFAOYSA-N

Cite this record

CBID:470034 http://www.chembase.cn/molecule-470034.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(4-fluorophenyl)methyl]-1-(1,2-oxazole-3-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
IUPAC Traditional name
4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(1,2-oxazole-3-carbonyl)-1,4-diazepan-5-one
Synonyms
4-(4-fluorobenzyl)-3-isopropyl-1-(isoxazol-3-ylcarbonyl)-1,4-diazepan-5-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 33887117 external link Add to cart
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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) 2.3767598  LogD (pH = 7.4) 2.3767598 
Log P 2.3767598  Molar Refractivity 94.6738 cm3
Polarizability 35.53902 Å3 Polar Surface Area 66.65 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.72  LOG S -2.44 
Polar Surface Area 66.65 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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