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1-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-3-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}urea
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ChemBase ID:
470096
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Molecular Formular:
C18H21FN4O3
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Molecular Mass:
360.3827432
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Monoisotopic Mass:
360.15976877
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SMILES and InChIs
SMILES:
c12c(NC(=O)NCc3cc(no3)CC(C)C)cc(cc2CCC(=O)N1)F
Canonical SMILES:
CC(Cc1noc(c1)CNC(=O)Nc1cc(F)cc2c1NC(=O)CC2)C
InChI:
InChI=1S/C18H21FN4O3/c1-10(2)5-13-8-14(26-23-13)9-20-18(25)21-15-7-12(19)6-11-3-4-16(24)22-17(11)15/h6-8,10H,3-5,9H2,1-2H3,(H,22,24)(H2,20,21,25)
InChIKey:
DLNGPOQAYGUZGI-UHFFFAOYSA-N
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Cite this record
CBID:470096 http://www.chembase.cn/molecule-470096.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-3-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}urea
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IUPAC Traditional name
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1-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-3-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}urea
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Synonyms
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N-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-N'-[(3-isobutylisoxazol-5-yl)methyl]urea
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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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11.949231
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H Acceptors
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3
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H Donor
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3
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LogD (pH = 5.5)
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2.359672
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LogD (pH = 7.4)
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2.3596635
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Log P
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2.3596752
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Molar Refractivity
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97.1388 cm3
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Polarizability
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34.965153 Å3
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Polar Surface Area
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96.26 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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3
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Log P
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2.91
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LOG S
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-4.31
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Polar Surface Area
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96.26 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