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(5S)-5-{[({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)(pyridin-2-ylmethyl)amino]methyl}pyrrolidin-2-one

ChemBase ID: 322468
Molecular Formular: C23H23F3N4O2
Molecular Mass: 444.4495296
Monoisotopic Mass: 444.17731066
SMILES and InChIs

SMILES:
n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN(C[C@H]1NC(=O)CC1)Cc1ncccc1
Canonical SMILES:
O=C1CC[C@H](N1)CN(Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F)Cc1ccccn1
InChI:
InChI=1S/C23H23F3N4O2/c1-15-20(29-22(32-15)16-5-7-17(8-6-16)23(24,25)26)14-30(12-18-4-2-3-11-27-18)13-19-9-10-21(31)28-19/h2-8,11,19H,9-10,12-14H2,1H3,(H,28,31)/t19-/m0/s1
InChIKey:
GVQZNPWUGLLQCC-IBGZPJMESA-N

Cite this record

CBID:322468 http://www.chembase.cn/molecule-322468.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5S)-5-{[({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)(pyridin-2-ylmethyl)amino]methyl}pyrrolidin-2-one
IUPAC Traditional name
(5S)-5-{[({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)(pyridin-2-ylmethyl)amino]methyl}pyrrolidin-2-one
Synonyms
(5S)-5-{[({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)(2-pyridinylmethyl)amino]methyl}-2-pyrrolidinone

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11295346 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 13.824923  H Acceptors
H Donor LogD (pH = 5.5) 2.5003428 
LogD (pH = 7.4) 2.927697  Log P 2.9370914 
Molar Refractivity 122.9055 cm3 Polarizability 42.95351 Å3
Polar Surface Area 71.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.48  LOG S -4.05 
Polar Surface Area 71.26 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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