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N-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-6-oxo-N-(pentan-3-yl)-1,6-dihydropyridine-3-carboxamide

ChemBase ID: 605163
Molecular Formular: C20H24N2O4
Molecular Mass: 356.41556
Monoisotopic Mass: 356.17360726
SMILES and InChIs

SMILES:
c1(C(=O)N(Cc2cc3c(OCO3)cc2)C(CC)CC)cn(c(=O)cc1)C
Canonical SMILES:
CCC(N(C(=O)c1ccc(=O)n(c1)C)Cc1ccc2c(c1)OCO2)CC
InChI:
InChI=1S/C20H24N2O4/c1-4-16(5-2)22(20(24)15-7-9-19(23)21(3)12-15)11-14-6-8-17-18(10-14)26-13-25-17/h6-10,12,16H,4-5,11,13H2,1-3H3
InChIKey:
SHYOSQWMAJRKCJ-UHFFFAOYSA-N

Cite this record

CBID:605163 http://www.chembase.cn/molecule-605163.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-6-oxo-N-(pentan-3-yl)-1,6-dihydropyridine-3-carboxamide
IUPAC Traditional name
N-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-6-oxo-N-(pentan-3-yl)pyridine-3-carboxamide
Synonyms
N-(1,3-benzodioxol-5-ylmethyl)-N-(1-ethylpropyl)-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

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)
H Acceptors H Donor
LogD (pH = 5.5) 2.4821334  LogD (pH = 7.4) 2.4821358 
Log P 2.4821358  Molar Refractivity 99.1517 cm3
Polarizability 37.943768 Å3 Polar Surface Area 59.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.37  LOG S -3.82 
Polar Surface Area 60.77 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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