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N-[(2-ethoxyphenyl)methyl]-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydroquinoline-2-carboxamide

ChemBase ID: 865939
Molecular Formular: C22H22N2O3
Molecular Mass: 362.42168
Monoisotopic Mass: 362.16304257
SMILES and InChIs

SMILES:
c1([nH]c2c(c(=O)c1)cccc2)C(=O)N(Cc1c(OCC)cccc1)CC=C
Canonical SMILES:
C=CCN(C(=O)c1cc(=O)c2c([nH]1)cccc2)Cc1ccccc1OCC
InChI:
InChI=1S/C22H22N2O3/c1-3-13-24(15-16-9-5-8-12-21(16)27-4-2)22(26)19-14-20(25)17-10-6-7-11-18(17)23-19/h3,5-12,14H,1,4,13,15H2,2H3,(H,23,25)
InChIKey:
GWSVJQBYSOLPOD-UHFFFAOYSA-N

Cite this record

CBID:865939 http://www.chembase.cn/molecule-865939.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2-ethoxyphenyl)methyl]-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydroquinoline-2-carboxamide
IUPAC Traditional name
N-[(2-ethoxyphenyl)methyl]-4-oxo-N-(prop-2-en-1-yl)-1H-quinoline-2-carboxamide
Synonyms
N-allyl-N-(2-ethoxybenzyl)-4-oxo-1,4-dihydroquinoline-2-carboxamide

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 8.260557  H Acceptors
H Donor LogD (pH = 5.5) 3.8721051 
LogD (pH = 7.4) 3.8197045  Log P 3.8728256 
Molar Refractivity 108.9267 cm3 Polarizability 40.1952 Å3
Polar Surface Area 58.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.35  LOG S -3.85 
Polar Surface Area 62.4 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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