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N-{[7-(1-benzofuran-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
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ChemBase ID:
410020
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Molecular Formular:
C27H25N3O3S
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Molecular Mass:
471.5707
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Monoisotopic Mass:
471.16166268
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SMILES and InChIs
SMILES:
c1(C(=O)N2Cc3c(c(CNC(=O)c4c(SC)cccc4)c(nc3)C)CC2)oc2c(c1)cccc2
Canonical SMILES:
CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cc2c(o1)cccc2
InChI:
InChI=1S/C27H25N3O3S/c1-17-22(15-29-26(31)21-8-4-6-10-25(21)34-2)20-11-12-30(16-19(20)14-28-17)27(32)24-13-18-7-3-5-9-23(18)33-24/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,29,31)
InChIKey:
SYBLHWRPWGHXEN-UHFFFAOYSA-N
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Cite this record
CBID:410020 http://www.chembase.cn/molecule-410020.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{[7-(1-benzofuran-2-carbonyl)-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-(1-benzofuran-2-carbonyl)-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-(1-benzofuran-2-ylcarbonyl)-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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3.284636
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LogD (pH = 7.4)
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3.452756
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Log P
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3.4554288
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Molar Refractivity
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135.3518 cm3
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Polarizability
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51.95081 Å3
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Polar Surface Area
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75.44 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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4
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H Donor
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1
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Log P
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3.2
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LOG S
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-7.14
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Polar Surface Area
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75.44 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