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7-(4-chlorophenyl)-2-(1-ethyl-1H-imidazol-5-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
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ChemBase ID:
398883
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Molecular Formular:
C18H18ClN5O
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Molecular Mass:
355.82142
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Monoisotopic Mass:
355.1199879
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SMILES and InChIs
SMILES:
c12nc(c3n(cnc3)CC)[nH]c1CC(CNC2=O)c1ccc(cc1)Cl
Canonical SMILES:
CCn1cncc1c1nc2c([nH]1)CC(CNC2=O)c1ccc(cc1)Cl
InChI:
InChI=1S/C18H18ClN5O/c1-2-24-10-20-9-15(24)17-22-14-7-12(8-21-18(25)16(14)23-17)11-3-5-13(19)6-4-11/h3-6,9-10,12H,2,7-8H2,1H3,(H,21,25)(H,22,23)
InChIKey:
SYFDNLVGQOWKQR-UHFFFAOYSA-N
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Cite this record
CBID:398883 http://www.chembase.cn/molecule-398883.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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7-(4-chlorophenyl)-2-(1-ethyl-1H-imidazol-5-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
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IUPAC Traditional name
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7-(4-chlorophenyl)-2-(3-ethylimidazol-4-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
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Synonyms
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7-(4-chlorophenyl)-2-(1-ethyl-1H-imidazol-5-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-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)
Acid pKa
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8.835216
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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1.8084886
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LogD (pH = 7.4)
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2.0532844
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Log P
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2.0731
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Molar Refractivity
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107.5086 cm3
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Polarizability
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36.853714 Å3
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Polar Surface Area
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75.6 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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2
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Log P
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2.84
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LOG S
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-5.2
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Polar Surface Area
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75.6 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent