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2-oxo-6-(2-phenylethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridine-3-carbonitrile
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ChemBase ID:
270846
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Molecular Formular:
C17H17N3O
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Molecular Mass:
279.33638
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Monoisotopic Mass:
279.13716218
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SMILES and InChIs
SMILES:
c1(c(=O)[nH]c2c(c1)CN(CC2)CCc1ccccc1)C#N
Canonical SMILES:
N#Cc1cc2CN(CCc3ccccc3)CCc2[nH]c1=O
InChI:
InChI=1S/C17H17N3O/c18-11-14-10-15-12-20(9-7-16(15)19-17(14)21)8-6-13-4-2-1-3-5-13/h1-5,10H,6-9,12H2,(H,19,21)
InChIKey:
JNTXREYPFBXGRS-UHFFFAOYSA-N
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Cite this record
CBID:270846 http://www.chembase.cn/molecule-270846.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-oxo-6-(2-phenylethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridine-3-carbonitrile
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IUPAC Traditional name
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2-oxo-6-(2-phenylethyl)-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
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Synonyms
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2-oxo-6-(2-phenylethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridine-3-carbonitrile
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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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7.0832443
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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-1.2966624
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LogD (pH = 7.4)
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0.08688445
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Log P
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0.21532245
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Molar Refractivity
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84.2169 cm3
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Polarizability
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31.146643 Å3
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Polar Surface Area
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56.13 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