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6-fluoro-2-oxo-N-(oxolan-2-ylmethyl)-N-propyl-1,2-dihydroquinoline-4-carboxamide
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ChemBase ID:
398940
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Molecular Formular:
C18H21FN2O3
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Molecular Mass:
332.3693432
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Monoisotopic Mass:
332.15362076
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SMILES and InChIs
SMILES:
c1(C(=O)N(CC2OCCC2)CCC)c2c([nH]c(=O)c1)ccc(c2)F
Canonical SMILES:
CCCN(C(=O)c1cc(=O)[nH]c2c1cc(F)cc2)CC1CCCO1
InChI:
InChI=1S/C18H21FN2O3/c1-2-7-21(11-13-4-3-8-24-13)18(23)15-10-17(22)20-16-6-5-12(19)9-14(15)16/h5-6,9-10,13H,2-4,7-8,11H2,1H3,(H,20,22)
InChIKey:
IGTZCRMCDTVREZ-UHFFFAOYSA-N
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Cite this record
CBID:398940 http://www.chembase.cn/molecule-398940.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-fluoro-2-oxo-N-(oxolan-2-ylmethyl)-N-propyl-1,2-dihydroquinoline-4-carboxamide
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IUPAC Traditional name
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6-fluoro-2-oxo-N-(oxolan-2-ylmethyl)-N-propyl-1H-quinoline-4-carboxamide
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Synonyms
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6-fluoro-2-oxo-N-propyl-N-(tetrahydrofuran-2-ylmethyl)-1,2-dihydroquinoline-4-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)
Acid pKa
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13.561284
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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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2.1692595
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LogD (pH = 7.4)
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2.16926
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Log P
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2.1692603
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Molar Refractivity
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90.6377 cm3
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Polarizability
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33.593105 Å3
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Polar Surface Area
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58.64 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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1.76
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LOG S
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-3.13
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Polar Surface Area
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62.4 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent