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N-{[7-(2,5-difluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
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ChemBase ID:
370064
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Molecular Formular:
C25H23F2N3O2S
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Molecular Mass:
467.5308264
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Monoisotopic Mass:
467.14790443
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SMILES and InChIs
SMILES:
C(=O)(c1c(ccc(c1)F)F)N1Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
Canonical SMILES:
CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cc(F)ccc1F
InChI:
InChI=1S/C25H23F2N3O2S/c1-15-21(13-29-24(31)19-5-3-4-6-23(19)33-2)18-9-10-30(14-16(18)12-28-15)25(32)20-11-17(26)7-8-22(20)27/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,29,31)
InChIKey:
XLPUQCUYJULLGG-UHFFFAOYSA-N
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Cite this record
CBID:370064 http://www.chembase.cn/molecule-370064.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{[7-(2,5-difluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
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IUPAC Traditional name
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N-{[7-(2,5-difluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
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Synonyms
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N-{[7-(2,5-difluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylthio)benzamide
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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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14.358018
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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3.490913
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LogD (pH = 7.4)
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3.6590352
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Log P
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3.661708
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Molar Refractivity
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127.066 cm3
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Polarizability
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46.9254 Å3
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Polar Surface Area
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62.3 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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1
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Log P
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3.03
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LOG S
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-7.1
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Polar Surface Area
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62.3 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent