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7-phenyl-2,3,4,5-tetrahydro-1H-1,4-diazepin-5-one
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ChemBase ID:
61919
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Molecular Formular:
C11H12N2O
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Molecular Mass:
188.22578
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Monoisotopic Mass:
188.09496301
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SMILES and InChIs
SMILES:
C1=C(NCCNC1=O)c1ccccc1
Canonical SMILES:
O=C1NCCNC(=C1)c1ccccc1
InChI:
InChI=1S/C11H12N2O/c14-11-8-10(12-6-7-13-11)9-4-2-1-3-5-9/h1-5,8,12H,6-7H2,(H,13,14)
InChIKey:
QTBKTEDAGWNUEX-UHFFFAOYSA-N
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Cite this record
CBID:61919 http://www.chembase.cn/molecule-61919.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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7-phenyl-2,3,4,5-tetrahydro-1H-1,4-diazepin-5-one
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IUPAC Traditional name
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7-phenyl-1,2,3,4-tetrahydro-1,4-diazepin-5-one
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Synonyms
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7-Phenyl-2,3,4,5-tetrahydro-1H-1,4-diazepin-5-one
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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14.549146
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H Acceptors
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2
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H Donor
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2
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LogD (pH = 5.5)
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0.41530854
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LogD (pH = 7.4)
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0.42304775
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Log P
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0.42314735
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Molar Refractivity
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56.1342 cm3
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Polarizability
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20.977903 Å3
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Polar Surface Area
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41.13 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent