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6-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
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ChemBase ID:
470376
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Molecular Formular:
C18H18N2O2
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Molecular Mass:
294.34772
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Monoisotopic Mass:
294.13682783
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SMILES and InChIs
SMILES:
N1(C(=O)c2c(C1)nccc2)C1c2c(cc(cc2)OC)CCC1
Canonical SMILES:
COc1ccc2c(c1)CCCC2N1Cc2c(C1=O)cccn2
InChI:
InChI=1S/C18H18N2O2/c1-22-13-7-8-14-12(10-13)4-2-6-17(14)20-11-16-15(18(20)21)5-3-9-19-16/h3,5,7-10,17H,2,4,6,11H2,1H3
InChIKey:
DUCOEUSOEJOREY-UHFFFAOYSA-N
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Cite this record
CBID:470376 http://www.chembase.cn/molecule-470376.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
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IUPAC Traditional name
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6-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
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Synonyms
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6-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.95594
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H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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2.441277
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LogD (pH = 7.4)
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2.4418523
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Log P
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2.4418597
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Molar Refractivity
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84.0629 cm3
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Polarizability
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32.03861 Å3
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Polar Surface Area
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42.43 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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H Acceptors
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3
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H Donor
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0
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Log P
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2.39
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LOG S
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-3.39
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Polar Surface Area
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42.43 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent