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N-{[3-methyl-7-(2-phenylacetyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide

ChemBase ID: 370959
Molecular Formular: C26H27N3O2S
Molecular Mass: 445.57648
Monoisotopic Mass: 445.18239812
SMILES and InChIs

SMILES:
N1(C(=O)Cc2ccccc2)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
Canonical SMILES:
CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1ccccc1
InChI:
InChI=1S/C26H27N3O2S/c1-18-23(16-28-26(31)22-10-6-7-11-24(22)32-2)21-12-13-29(17-20(21)15-27-18)25(30)14-19-8-4-3-5-9-19/h3-11,15H,12-14,16-17H2,1-2H3,(H,28,31)
InChIKey:
TUYZQXZINKZWKY-UHFFFAOYSA-N

Cite this record

CBID:370959 http://www.chembase.cn/molecule-370959.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{[3-methyl-7-(2-phenylacetyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
IUPAC Traditional name
N-{[3-methyl-7-(2-phenylacetyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
Synonyms
N-{[3-methyl-7-(phenylacetyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylthio)benzamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.35802  H Acceptors
H Donor LogD (pH = 5.5) 3.1856506 
LogD (pH = 7.4) 3.3537962  Log P 3.3564696 
Molar Refractivity 130.6846 cm3 Polarizability 49.624176 Å3
Polar Surface Area 62.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.94  LOG S -6.36 
Polar Surface Area 62.3 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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