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3-(4-fluoro-3-methylphenyl)-6-(2-phenoxyacetyl)-1-(pyridin-3-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
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ChemBase ID:
322530
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Molecular Formular:
C29H26FN3O3
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Molecular Mass:
483.5334432
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Monoisotopic Mass:
483.19581993
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SMILES and InChIs
SMILES:
n1(c(=O)c(cc2c1CCN(C2)C(=O)COc1ccccc1)c1cc(c(cc1)F)C)Cc1cnccc1
Canonical SMILES:
O=C(N1CCc2c(C1)cc(c(=O)n2Cc1cccnc1)c1ccc(c(c1)C)F)COc1ccccc1
InChI:
InChI=1S/C29H26FN3O3/c1-20-14-22(9-10-26(20)30)25-15-23-18-32(28(34)19-36-24-7-3-2-4-8-24)13-11-27(23)33(29(25)35)17-21-6-5-12-31-16-21/h2-10,12,14-16H,11,13,17-19H2,1H3
InChIKey:
CKSQUTYRCFJBMC-UHFFFAOYSA-N
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Cite this record
CBID:322530 http://www.chembase.cn/molecule-322530.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(4-fluoro-3-methylphenyl)-6-(2-phenoxyacetyl)-1-(pyridin-3-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
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IUPAC Traditional name
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3-(4-fluoro-3-methylphenyl)-6-(2-phenoxyacetyl)-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
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Synonyms
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3-(4-fluoro-3-methylphenyl)-6-(phenoxyacetyl)-1-(3-pyridinylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one
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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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16.539309
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H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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3.148514
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LogD (pH = 7.4)
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3.2193804
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Log P
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3.220384
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Molar Refractivity
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137.0911 cm3
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Polarizability
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51.510807 Å3
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Polar Surface Area
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62.74 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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0
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Log P
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3.63
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LOG S
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-5.24
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Polar Surface Area
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64.43 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent