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1-benzyl-3-(2-methoxyphenyl)-6-[3-(pyrazin-2-yl)propanoyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

ChemBase ID: 470291
Molecular Formular: C29H28N4O3
Molecular Mass: 480.55762
Monoisotopic Mass: 480.21614078
SMILES and InChIs

SMILES:
n1(c(=O)c(cc2c1CCN(C2)C(=O)CCc1nccnc1)c1c(OC)cccc1)Cc1ccccc1
Canonical SMILES:
COc1ccccc1c1cc2CN(CCc2n(c1=O)Cc1ccccc1)C(=O)CCc1nccnc1
InChI:
InChI=1S/C29H28N4O3/c1-36-27-10-6-5-9-24(27)25-17-22-20-32(28(34)12-11-23-18-30-14-15-31-23)16-13-26(22)33(29(25)35)19-21-7-3-2-4-8-21/h2-10,14-15,17-18H,11-13,16,19-20H2,1H3
InChIKey:
ZEKPAQQFAGTNBX-UHFFFAOYSA-N

Cite this record

CBID:470291 http://www.chembase.cn/molecule-470291.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-3-(2-methoxyphenyl)-6-[3-(pyrazin-2-yl)propanoyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
IUPAC Traditional name
1-benzyl-3-(2-methoxyphenyl)-6-[3-(pyrazin-2-yl)propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
Synonyms
1-benzyl-3-(2-methoxyphenyl)-6-[3-(2-pyrazinyl)propanoyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

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)
H Acceptors H Donor
LogD (pH = 5.5) 1.824833  LogD (pH = 7.4) 1.8248377 
Log P 1.8248378  Molar Refractivity 139.0768 cm3
Polarizability 52.88124 Å3 Polar Surface Area 75.63 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.34  LOG S -4.72 
Polar Surface Area 77.32 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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