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5-(2-methylpropyl)-N-{[7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2-oxazole-3-carboxamide

ChemBase ID: 322938
Molecular Formular: C22H23N3O3
Molecular Mass: 377.43632
Monoisotopic Mass: 377.17394161
SMILES and InChIs

SMILES:
c1(noc(c1)CC(C)C)C(=O)NCC1Oc2c(c3ncccc3)cccc2C1
Canonical SMILES:
CC(Cc1onc(c1)C(=O)NCC1Cc2c(O1)c(ccc2)c1ccccn1)C
InChI:
InChI=1S/C22H23N3O3/c1-14(2)10-16-12-20(25-28-16)22(26)24-13-17-11-15-6-5-7-18(21(15)27-17)19-8-3-4-9-23-19/h3-9,12,14,17H,10-11,13H2,1-2H3,(H,24,26)
InChIKey:
YGRCTJQBVUJERJ-UHFFFAOYSA-N

Cite this record

CBID:322938 http://www.chembase.cn/molecule-322938.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2-methylpropyl)-N-{[7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2-oxazole-3-carboxamide
IUPAC Traditional name
5-(2-methylpropyl)-N-{[7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2-oxazole-3-carboxamide
Synonyms
5-isobutyl-N-{[7-(2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-isoxazolecarboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11362046 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 12.3790245  H Acceptors
H Donor LogD (pH = 5.5) 3.804662 
LogD (pH = 7.4) 3.8106568  Log P 3.8107378 
Molar Refractivity 106.0657 cm3 Polarizability 41.55579 Å3
Polar Surface Area 77.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.12  LOG S -6.1 
Polar Surface Area 77.25 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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