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N3-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-N5-[(3,4,5-trifluorophenyl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
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ChemBase ID:
410067
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Molecular Formular:
C22H26F3N3O4
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Molecular Mass:
453.4547496
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Monoisotopic Mass:
453.18754099
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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
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Cite this record
CBID:410067 http://www.chembase.cn/molecule-410067.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N3-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-N5-[(3,4,5-trifluorophenyl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
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IUPAC Traditional name
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N3-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-N5-[(3,4,5-trifluorophenyl)methyl]pyridine-3,5-dicarboxamide
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Synonyms
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N-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-N'-(3,4,5-trifluorobenzyl)-1,4-dihydro-3,5-pyridinedicarboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.221599
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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2.381274
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LogD (pH = 7.4)
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2.3812735
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Log P
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2.3812742
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Molar Refractivity
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113.225 cm3
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Polarizability
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42.1125 Å3
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Polar Surface Area
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87.74 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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1.63
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LOG S
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-6.39
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Polar Surface Area
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89.43 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent