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5-ethyl-1-(methoxymethyl)-5-phenyl-1,3-diazinane-2,4,6-trione
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ChemBase ID:
173044
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Molecular Formular:
C14H16N2O4
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Molecular Mass:
276.28784
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Monoisotopic Mass:
276.111007
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SMILES and InChIs
SMILES:
C1(C(=O)NC(=O)N(C1=O)COC)(c1ccccc1)CC
Canonical SMILES:
CCC1(C(=O)NC(=O)N(C1=O)COC)c1ccccc1
InChI:
InChI=1S/C14H16N2O4/c1-3-14(10-7-5-4-6-8-10)11(17)15-13(19)16(9-20-2)12(14)18/h4-8H,3,9H2,1-2H3,(H,15,17,19)
InChIKey:
NCBHGFZZIGBMJK-UHFFFAOYSA-N
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Cite this record
CBID:173044 http://www.chembase.cn/molecule-173044.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-ethyl-1-(methoxymethyl)-5-phenyl-1,3-diazinane-2,4,6-trione
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IUPAC Traditional name
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5-ethyl-1-(methoxymethyl)-5-phenyl-1,3-diazinane-2,4,6-trione
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Synonyms
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5-Ethyl-1-(methoxymethyl)-5-phenyl- 2,4,6(1H,3H,5H)-pyrimidinetrione
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1-Methoxymethylphenobarbital
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N-Methoxymethyl-5-phenyl-5-ethylbarbituric Acid
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N-Methoxymethylphenobarbitone
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N-Methoxymethyl Phenobarbital
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CAS 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
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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8.3390875
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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1.6925102
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LogD (pH = 7.4)
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1.646404
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Log P
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1.6931317
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Molar Refractivity
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70.496 cm3
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Polarizability
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27.566952 Å3
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Polar Surface Area
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75.71 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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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Hansch, C., et al.: J. Pharm. Sci., 61, 1 (1972)
- • Andrews, P., et al.: J. Med. Chem., 26, 1223 (1972)
- • Bikker, J., et al.: Epilepsia, 35, 411 (1972)
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PATENTS
PATENTS
PubChem Patent
Google Patent