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N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide
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ChemBase ID:
350066
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Molecular Formular:
C20H19ClN2O3
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Molecular Mass:
370.82946
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Monoisotopic Mass:
370.10842016
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SMILES and InChIs
SMILES:
c1(C(=O)N(Cc2ccc(Cl)cc2)CCCO)c2c([nH]c(=O)c1)cccc2
Canonical SMILES:
OCCCN(C(=O)c1cc(=O)[nH]c2c1cccc2)Cc1ccc(cc1)Cl
InChI:
InChI=1S/C20H19ClN2O3/c21-15-8-6-14(7-9-15)13-23(10-3-11-24)20(26)17-12-19(25)22-18-5-2-1-4-16(17)18/h1-2,4-9,12,24H,3,10-11,13H2,(H,22,25)
InChIKey:
QIOSEMVXVPZDRV-UHFFFAOYSA-N
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Cite this record
CBID:350066 http://www.chembase.cn/molecule-350066.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide
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IUPAC Traditional name
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N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-2-oxo-1H-quinoline-4-carboxamide
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Synonyms
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N-(4-chlorobenzyl)-N-(3-hydroxypropyl)-2-oxo-1,2-dihydro-4-quinolinecarboxamide
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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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13.375553
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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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2.427014
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LogD (pH = 7.4)
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2.427014
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Log P
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2.4270146
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Molar Refractivity
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103.4691 cm3
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Polarizability
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38.64403 Å3
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Polar Surface Area
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69.64 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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3
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H Donor
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2
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Log P
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2.15
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LOG S
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-3.74
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Polar Surface Area
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73.4 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