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4-[(4-fluorophenyl)methyl]-1-(1,2-oxazole-3-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
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ChemBase ID:
470034
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Molecular Formular:
C19H22FN3O3
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Molecular Mass:
359.3946832
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Monoisotopic Mass:
359.1645198
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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
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Cite this record
CBID:470034 http://www.chembase.cn/molecule-470034.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-[(4-fluorophenyl)methyl]-1-(1,2-oxazole-3-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
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IUPAC Traditional name
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4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(1,2-oxazole-3-carbonyl)-1,4-diazepan-5-one
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Synonyms
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4-(4-fluorobenzyl)-3-isopropyl-1-(isoxazol-3-ylcarbonyl)-1,4-diazepan-5-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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2.3767598
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LogD (pH = 7.4)
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2.3767598
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Log P
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2.3767598
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Molar Refractivity
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94.6738 cm3
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Polarizability
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35.53902 Å3
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Polar Surface Area
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66.65 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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0
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Log P
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0.72
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LOG S
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-2.44
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Polar Surface Area
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66.65 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent