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N-(2,3-dihydro-1H-inden-2-yl)-2-{4-[3-(1H-pyrazol-1-yl)propanoyl]morpholin-3-yl}acetamide

ChemBase ID: 865870
Molecular Formular: C21H26N4O3
Molecular Mass: 382.45614
Monoisotopic Mass: 382.20049071
SMILES and InChIs

SMILES:
N1(C(=O)CCn2nccc2)C(CC(=O)NC2Cc3c(C2)cccc3)COCC1
Canonical SMILES:
O=C(CC1COCCN1C(=O)CCn1cccn1)NC1Cc2c(C1)cccc2
InChI:
InChI=1S/C21H26N4O3/c26-20(23-18-12-16-4-1-2-5-17(16)13-18)14-19-15-28-11-10-25(19)21(27)6-9-24-8-3-7-22-24/h1-5,7-8,18-19H,6,9-15H2,(H,23,26)
InChIKey:
VEAHLOCBKYUQNM-UHFFFAOYSA-N

Cite this record

CBID:865870 http://www.chembase.cn/molecule-865870.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2,3-dihydro-1H-inden-2-yl)-2-{4-[3-(1H-pyrazol-1-yl)propanoyl]morpholin-3-yl}acetamide
IUPAC Traditional name
N-(2,3-dihydro-1H-inden-2-yl)-2-{4-[3-(pyrazol-1-yl)propanoyl]morpholin-3-yl}acetamide
Synonyms
N-(2,3-dihydro-1H-inden-2-yl)-2-{4-[3-(1H-pyrazol-1-yl)propanoyl]-3-morpholinyl}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 15.318125  H Acceptors
H Donor LogD (pH = 5.5) 0.8421625 
LogD (pH = 7.4) 0.84229577  Log P 0.84229743 
Molar Refractivity 115.956 cm3 Polarizability 40.49362 Å3
Polar Surface Area 76.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.18  LOG S -3.85 
Polar Surface Area 76.46 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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