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1-cyclohexyl-N3-[(3,5-dimethoxyphenyl)methyl]-N5-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
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ChemBase ID:
460315
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Molecular Formular:
C23H29N3O5
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Molecular Mass:
427.49346
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Monoisotopic Mass:
427.21072104
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SMILES and InChIs
SMILES:
c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)NCc1cc(cc(c1)OC)OC
Canonical SMILES:
CNC(=O)c1cn(cc(c1=O)C(=O)NCc1cc(OC)cc(c1)OC)C1CCCCC1
InChI:
InChI=1S/C23H29N3O5/c1-24-22(28)19-13-26(16-7-5-4-6-8-16)14-20(21(19)27)23(29)25-12-15-9-17(30-2)11-18(10-15)31-3/h9-11,13-14,16H,4-8,12H2,1-3H3,(H,24,28)(H,25,29)
InChIKey:
CZTOQVQNJODZAA-UHFFFAOYSA-N
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Cite this record
CBID:460315 http://www.chembase.cn/molecule-460315.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-cyclohexyl-N3-[(3,5-dimethoxyphenyl)methyl]-N5-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
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IUPAC Traditional name
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1-cyclohexyl-N3-[(3,5-dimethoxyphenyl)methyl]-N5-methyl-4-oxopyridine-3,5-dicarboxamide
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Synonyms
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1-cyclohexyl-N-(3,5-dimethoxybenzyl)-N'-methyl-4-oxo-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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14.721589
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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1.8731536
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LogD (pH = 7.4)
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1.8731538
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Log P
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1.8731538
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Molar Refractivity
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117.0507 cm3
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Polarizability
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44.70013 Å3
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Polar Surface Area
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96.97 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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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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Log P
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1.33
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LOG S
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-5.81
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Polar Surface Area
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98.66 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent