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N-[(3,5-dimethoxyphenyl)methyl]-2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

ChemBase ID: 341750
Molecular Formular: C24H31N3O5
Molecular Mass: 441.52004
Monoisotopic Mass: 441.22637111
SMILES and InChIs

SMILES:
N1(C(C(=O)NCC1)CC(=O)NCc1cc(cc(c1)OC)OC)Cc1c(OCC)cccc1
Canonical SMILES:
CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1cc(OC)cc(c1)OC
InChI:
InChI=1S/C24H31N3O5/c1-4-32-22-8-6-5-7-18(22)16-27-10-9-25-24(29)21(27)14-23(28)26-15-17-11-19(30-2)13-20(12-17)31-3/h5-8,11-13,21H,4,9-10,14-16H2,1-3H3,(H,25,29)(H,26,28)
InChIKey:
RROHOOWUGDIVSH-UHFFFAOYSA-N

Cite this record

CBID:341750 http://www.chembase.cn/molecule-341750.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3,5-dimethoxyphenyl)methyl]-2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
IUPAC Traditional name
N-[(3,5-dimethoxyphenyl)methyl]-2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
Synonyms
N-(3,5-dimethoxybenzyl)-2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 14063648 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.668224  H Acceptors
H Donor LogD (pH = 5.5) 0.98984724 
LogD (pH = 7.4) 1.5737681  Log P 1.5897875 
Molar Refractivity 121.4342 cm3 Polarizability 47.269005 Å3
Polar Surface Area 89.13 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.28  LOG S -1.31 
Polar Surface Area 89.13 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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