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5-chloro-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
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ChemBase ID:
341748
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Molecular Formular:
C17H16ClN3O3
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Molecular Mass:
345.78024
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Monoisotopic Mass:
345.08801907
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SMILES and InChIs
SMILES:
c1(cc(c(=O)[nH]c1)Cl)C(=O)NCC1c2c(N(C(=O)C1)C)cccc2
Canonical SMILES:
O=C1CC(CNC(=O)c2c[nH]c(=O)c(c2)Cl)c2c(N1C)cccc2
InChI:
InChI=1S/C17H16ClN3O3/c1-21-14-5-3-2-4-12(14)10(7-15(21)22)8-19-16(23)11-6-13(18)17(24)20-9-11/h2-6,9-10H,7-8H2,1H3,(H,19,23)(H,20,24)
InChIKey:
MTKYSMIXXILOOC-UHFFFAOYSA-N
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Cite this record
CBID:341748 http://www.chembase.cn/molecule-341748.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-chloro-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
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IUPAC Traditional name
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5-chloro-N-[(1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide
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Synonyms
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5-chloro-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
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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)
LogD (pH = 7.4)
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0.35151932
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Log P
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0.35699108
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Molar Refractivity
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90.9955 cm3
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Polarizability
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34.15525 Å3
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Polar Surface Area
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78.51 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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Acid pKa
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9.243625
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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0.35692105
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Log P
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-0.15
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LOG S
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-2.9
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Polar Surface Area
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82.27 Å2
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Rotatable Bonds
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3
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H Acceptors
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3
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H Donor
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent