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3-(2,5-dihydroxy-2-methylpentyl)-1-[4-(2-fluorophenoxy)phenyl]urea
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ChemBase ID:
320418
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Molecular Formular:
C19H23FN2O4
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Molecular Mass:
362.3953232
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Monoisotopic Mass:
362.16418545
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SMILES and InChIs
SMILES:
C(=O)(Nc1ccc(Oc2c(F)cccc2)cc1)NCC(O)(CCCO)C
Canonical SMILES:
OCCCC(CNC(=O)Nc1ccc(cc1)Oc1ccccc1F)(O)C
InChI:
InChI=1S/C19H23FN2O4/c1-19(25,11-4-12-23)13-21-18(24)22-14-7-9-15(10-8-14)26-17-6-3-2-5-16(17)20/h2-3,5-10,23,25H,4,11-13H2,1H3,(H2,21,22,24)
InChIKey:
YMMHASYPBJMREO-UHFFFAOYSA-N
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Cite this record
CBID:320418 http://www.chembase.cn/molecule-320418.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(2,5-dihydroxy-2-methylpentyl)-1-[4-(2-fluorophenoxy)phenyl]urea
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IUPAC Traditional name
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3-(2,5-dihydroxy-2-methylpentyl)-1-[4-(2-fluorophenoxy)phenyl]urea
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Synonyms
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N-(2,5-dihydroxy-2-methylpentyl)-N'-[4-(2-fluorophenoxy)phenyl]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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13.93853
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H Acceptors
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3
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H Donor
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4
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LogD (pH = 5.5)
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2.281538
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LogD (pH = 7.4)
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2.2815378
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Log P
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2.281538
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Molar Refractivity
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97.3546 cm3
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Polarizability
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36.817177 Å3
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Polar Surface Area
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90.82 Å2
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Rotatable Bonds
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8
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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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4
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Log P
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2.54
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LOG S
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-4.01
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Polar Surface Area
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90.82 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent