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methyl 4-{[(2-{1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate

ChemBase ID: 321832
Molecular Formular: C26H34N4O4
Molecular Mass: 466.57256
Monoisotopic Mass: 466.25800559
SMILES and InChIs

SMILES:
N1(C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1)CC(N1CCOCC1)c1cnccc1
Canonical SMILES:
COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1CC(c1cccnc1)N1CCOCC1
InChI:
InChI=1S/C26H34N4O4/c1-33-26(32)21-6-4-20(5-7-21)17-28-12-10-23-8-9-25(31)30(23)19-24(22-3-2-11-27-18-22)29-13-15-34-16-14-29/h2-7,11,18,23-24,28H,8-10,12-17,19H2,1H3
InChIKey:
DQZCDSMVZGYSFA-UHFFFAOYSA-N

Cite this record

CBID:321832 http://www.chembase.cn/molecule-321832.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-{[(2-{1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate
IUPAC Traditional name
methyl 4-{[(2-{1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate
Synonyms
methyl 4-{[(2-{1-[2-(4-morpholinyl)-2-(3-pyridinyl)ethyl]-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) -2.196513  LogD (pH = 7.4) -0.5082116 
Log P 1.494052  Molar Refractivity 130.272 cm3
Polarizability 50.87504 Å3 Polar Surface Area 84.0 Å2
Rotatable Bonds 11  Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.56  LOG S -0.9 
Polar Surface Area 84.0 Å2 Rotatable Bonds 10 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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