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1,4-dimethyl 2-[({2-[(2-chlorophenyl)methoxy]-7-(methylsulfanyl)quinolin-3-yl}methyl)amino]butanedioate

ChemBase ID: 470822
Molecular Formular: C24H25ClN2O5S
Molecular Mass: 488.9837
Monoisotopic Mass: 488.11727059
SMILES and InChIs

SMILES:
n1c(c(cc2c1cc(SC)cc2)CNC(CC(=O)OC)C(=O)OC)OCc1c(Cl)cccc1
Canonical SMILES:
COC(=O)C(CC(=O)OC)NCc1cc2ccc(cc2nc1OCc1ccccc1Cl)SC
InChI:
InChI=1S/C24H25ClN2O5S/c1-30-22(28)12-21(24(29)31-2)26-13-17-10-15-8-9-18(33-3)11-20(15)27-23(17)32-14-16-6-4-5-7-19(16)25/h4-11,21,26H,12-14H2,1-3H3
InChIKey:
KOROEFRXIFYJEL-UHFFFAOYSA-N

Cite this record

CBID:470822 http://www.chembase.cn/molecule-470822.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-dimethyl 2-[({2-[(2-chlorophenyl)methoxy]-7-(methylsulfanyl)quinolin-3-yl}methyl)amino]butanedioate
IUPAC Traditional name
1,4-dimethyl 2-[({2-[(2-chlorophenyl)methoxy]-7-(methylsulfanyl)quinolin-3-yl}methyl)amino]butanedioate
Synonyms
dimethyl N-{[2-[(2-chlorobenzyl)oxy]-7-(methylthio)-3-quinolinyl]methyl}aspartate

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)
H Acceptors H Donor
LogD (pH = 5.5) 4.7266054  LogD (pH = 7.4) 4.7787867 
Log P 4.7794943  Molar Refractivity 128.3324 cm3
Polarizability 51.750336 Å3 Polar Surface Area 86.75 Å2
Rotatable Bonds 12  Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.87  LOG S -5.66 
Polar Surface Area 86.75 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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