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N3-methyl-N5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide

ChemBase ID: 370840
Molecular Formular: C27H25N3O3
Molecular Mass: 439.5057
Monoisotopic Mass: 439.18959168
SMILES and InChIs

SMILES:
c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NC)C(=O)NCc1c2c(ccc1)cccc2
Canonical SMILES:
CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NCc1cccc2c1cccc2
InChI:
InChI=1S/C27H25N3O3/c1-28-26(32)23-17-30(15-14-19-8-3-2-4-9-19)18-24(25(23)31)27(33)29-16-21-12-7-11-20-10-5-6-13-22(20)21/h2-13,17-18H,14-16H2,1H3,(H,28,32)(H,29,33)
InChIKey:
JHDVJULGLMIMHO-UHFFFAOYSA-N

Cite this record

CBID:370840 http://www.chembase.cn/molecule-370840.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N3-methyl-N5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide
IUPAC Traditional name
N3-methyl-N5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylethyl)pyridine-3,5-dicarboxamide
Synonyms
N-methyl-N'-(1-naphthylmethyl)-4-oxo-1-(2-phenylethyl)-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 15.026007  H Acceptors
H Donor LogD (pH = 5.5) 3.3918366 
LogD (pH = 7.4) 3.391837  Log P 3.391837 
Molar Refractivity 128.9279 cm3 Polarizability 50.035263 Å3
Polar Surface Area 78.51 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.56  LOG S -7.41 
Polar Surface Area 80.2 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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