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methyl 4-{[(2-{5-oxo-1-[2-(propan-2-yloxy)ethyl]pyrrolidin-2-yl}ethyl)amino]methyl}benzoate

ChemBase ID: 370100
Molecular Formular: C20H30N2O4
Molecular Mass: 362.4632
Monoisotopic Mass: 362.22055745
SMILES and InChIs

SMILES:
N1(C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1)CCOC(C)C
Canonical SMILES:
COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1CCOC(C)C
InChI:
InChI=1S/C20H30N2O4/c1-15(2)26-13-12-22-18(8-9-19(22)23)10-11-21-14-16-4-6-17(7-5-16)20(24)25-3/h4-7,15,18,21H,8-14H2,1-3H3
InChIKey:
GZLXZTXOEQEKNX-UHFFFAOYSA-N

Cite this record

CBID:370100 http://www.chembase.cn/molecule-370100.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-{[(2-{5-oxo-1-[2-(propan-2-yloxy)ethyl]pyrrolidin-2-yl}ethyl)amino]methyl}benzoate
IUPAC Traditional name
methyl 4-[({2-[1-(2-isopropoxyethyl)-5-oxopyrrolidin-2-yl]ethyl}amino)methyl]benzoate
Synonyms
methyl 4-[({2-[1-(2-isopropoxyethyl)-5-oxo-2-pyrrolidinyl]ethyl}amino)methyl]benzoate

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -1.3037832  LogD (pH = 7.4) -0.13551915 
Log P 1.8537477  Molar Refractivity 101.2634 cm3
Polarizability 39.545124 Å3 Polar Surface Area 67.87 Å2
Rotatable Bonds 11  Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.41  LOG S -2.35 
Polar Surface Area 67.87 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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