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N3-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-N5-[(3,4,5-trifluorophenyl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide

ChemBase ID: 410067
Molecular Formular: C22H26F3N3O4
Molecular Mass: 453.4547496
Monoisotopic Mass: 453.18754099
SMILES and InChIs

SMILES:
c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCCOC)C(=O)NCc1cc(c(c(c1)F)F)F
Canonical SMILES:
COCCNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)NCc1cc(F)c(c(c1)F)F
InChI:
InChI=1S/C22H26F3N3O4/c1-13(2)4-6-28-11-15(21(30)26-5-7-32-3)20(29)16(12-28)22(31)27-10-14-8-17(23)19(25)18(24)9-14/h8-9,11-13H,4-7,10H2,1-3H3,(H,26,30)(H,27,31)
InChIKey:
FMZAKMFORLBTSX-UHFFFAOYSA-N

Cite this record

CBID:410067 http://www.chembase.cn/molecule-410067.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N3-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-N5-[(3,4,5-trifluorophenyl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
IUPAC Traditional name
N3-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-N5-[(3,4,5-trifluorophenyl)methyl]pyridine-3,5-dicarboxamide
Synonyms
N-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-N'-(3,4,5-trifluorobenzyl)-1,4-dihydro-3,5-pyridinedicarboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.221599  H Acceptors
H Donor LogD (pH = 5.5) 2.381274 
LogD (pH = 7.4) 2.3812735  Log P 2.3812742 
Molar Refractivity 113.225 cm3 Polarizability 42.1125 Å3
Polar Surface Area 87.74 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.63  LOG S -6.39 
Polar Surface Area 89.43 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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