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2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]acetamide

ChemBase ID: 320498
Molecular Formular: C26H32N4O3
Molecular Mass: 448.55728
Monoisotopic Mass: 448.2474409
SMILES and InChIs

SMILES:
c1([nH]c2c(c1C)cccc2)CN(C(=O)CC1N(Cc2c(OCC)cccc2)CCNC1=O)C
Canonical SMILES:
CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(Cc1[nH]c2c(c1C)cccc2)C
InChI:
InChI=1S/C26H32N4O3/c1-4-33-24-12-8-5-9-19(24)16-30-14-13-27-26(32)23(30)15-25(31)29(3)17-22-18(2)20-10-6-7-11-21(20)28-22/h5-12,23,28H,4,13-17H2,1-3H3,(H,27,32)
InChIKey:
BOKNBWYHIVHFHC-UHFFFAOYSA-N

Cite this record

CBID:320498 http://www.chembase.cn/molecule-320498.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 14.205199  H Acceptors
H Donor LogD (pH = 5.5) 1.955489 
LogD (pH = 7.4) 2.6392295  Log P 2.6609905 
Molar Refractivity 129.4097 cm3 Polarizability 51.038883 Å3
Polar Surface Area 77.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.89  LOG S -3.8 
Polar Surface Area 77.67 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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