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2-(2-hydroxyethyl)-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
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ChemBase ID:
40875
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Molecular Formular:
C9H10N2O3
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Molecular Mass:
194.1873
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Monoisotopic Mass:
194.06914219
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SMILES and InChIs
SMILES:
N1C(=O)C(Oc2c1nccc2)CCO
Canonical SMILES:
OCCC1Oc2cccnc2NC1=O
InChI:
InChI=1S/C9H10N2O3/c12-5-3-7-9(13)11-8-6(14-7)2-1-4-10-8/h1-2,4,7,12H,3,5H2,(H,10,11,13)
InChIKey:
XOPGOUFNCUZCBT-UHFFFAOYSA-N
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Cite this record
CBID:40875 http://www.chembase.cn/molecule-40875.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(2-hydroxyethyl)-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
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IUPAC Traditional name
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2-(2-hydroxyethyl)-2H,4H-pyrido[3,2-b][1,4]oxazin-3-one
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Synonyms
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2-(2-Hydroxyethyl)-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
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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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11.027402
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-0.29562268
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LogD (pH = 7.4)
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-0.28699756
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Log P
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-0.28678694
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Molar Refractivity
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49.8847 cm3
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Polarizability
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18.636879 Å3
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Polar Surface Area
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71.45 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent