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N-(2-methoxyphenyl)-3-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}propanamide

ChemBase ID: 470546
Molecular Formular: C17H17N3O3
Molecular Mass: 311.33518
Monoisotopic Mass: 311.12699142
SMILES and InChIs

SMILES:
C1(=O)N(Cc2c1cccn2)CCC(=O)Nc1c(OC)cccc1
Canonical SMILES:
COc1ccccc1NC(=O)CCN1Cc2c(C1=O)cccn2
InChI:
InChI=1S/C17H17N3O3/c1-23-15-7-3-2-6-13(15)19-16(21)8-10-20-11-14-12(17(20)22)5-4-9-18-14/h2-7,9H,8,10-11H2,1H3,(H,19,21)
InChIKey:
JAGWUWAMPLOAHY-UHFFFAOYSA-N

Cite this record

CBID:470546 http://www.chembase.cn/molecule-470546.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-methoxyphenyl)-3-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}propanamide
IUPAC Traditional name
N-(2-methoxyphenyl)-3-{5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl}propanamide
Synonyms
N-(2-methoxyphenyl)-3-(5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)propanamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.439483  H Acceptors
H Donor LogD (pH = 5.5) 0.8773029 
LogD (pH = 7.4) 0.8778805  Log P 0.87789166 
Molar Refractivity 86.3298 cm3 Polarizability 32.226704 Å3
Polar Surface Area 71.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.63  LOG S -2.01 
Polar Surface Area 71.53 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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