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1-(3-methylbutyl)-1H,2H,4H-pyrido[2,3-d][1,3]oxazine-2,4-dione
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ChemBase ID:
53324
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Molecular Formular:
C12H14N2O3
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Molecular Mass:
234.25116
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Monoisotopic Mass:
234.10044232
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SMILES and InChIs
SMILES:
c1cnc2c(c1)c(=O)oc(=O)n2CCC(C)C
Canonical SMILES:
CC(CCn1c(=O)oc(=O)c2c1nccc2)C
InChI:
InChI=1S/C12H14N2O3/c1-8(2)5-7-14-10-9(4-3-6-13-10)11(15)17-12(14)16/h3-4,6,8H,5,7H2,1-2H3
InChIKey:
QDBOSPXDVWNBOF-UHFFFAOYSA-N
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Cite this record
CBID:53324 http://www.chembase.cn/molecule-53324.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(3-methylbutyl)-1H,2H,4H-pyrido[2,3-d][1,3]oxazine-2,4-dione
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IUPAC Traditional name
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1-(3-methylbutyl)pyrido[2,3-d][1,3]oxazine-2,4-dione
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Synonyms
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1-Isopentyl-1H-pyrido[2,3-d][1,3]oxazine-2,4-dione
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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
H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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2.327873
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LogD (pH = 7.4)
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2.3278775
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Log P
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2.3278775
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Molar Refractivity
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61.521 cm3
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Polarizability
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23.569443 Å3
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Polar Surface Area
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59.5 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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PATENTS
PATENTS
PubChem Patent
Google Patent