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1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-(2-methanesulfonylethyl)urea
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ChemBase ID:
470695
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Molecular Formular:
C13H17F3N2O4S
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Molecular Mass:
354.3452896
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Monoisotopic Mass:
354.08611269
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SMILES and InChIs
SMILES:
S(=O)(=O)(CCNC(=O)Nc1cc(C(F)(F)F)ccc1OCC)C
Canonical SMILES:
CCOc1ccc(cc1NC(=O)NCCS(=O)(=O)C)C(F)(F)F
InChI:
InChI=1S/C13H17F3N2O4S/c1-3-22-11-5-4-9(13(14,15)16)8-10(11)18-12(19)17-6-7-23(2,20)21/h4-5,8H,3,6-7H2,1-2H3,(H2,17,18,19)
InChIKey:
CKAGICUGLIJTRJ-UHFFFAOYSA-N
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Cite this record
CBID:470695 http://www.chembase.cn/molecule-470695.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-(2-methanesulfonylethyl)urea
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IUPAC Traditional name
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1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-(2-methanesulfonylethyl)urea
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Synonyms
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N-[2-ethoxy-5-(trifluoromethyl)phenyl]-N'-[2-(methylsulfonyl)ethyl]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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11.8453865
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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0.85776424
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LogD (pH = 7.4)
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0.85774964
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Log P
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0.8577644
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Molar Refractivity
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79.7473 cm3
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Polarizability
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29.923954 Å3
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Polar Surface Area
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84.5 Å2
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Rotatable Bonds
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7
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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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2
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Log P
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2.71
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LOG S
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-4.1
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Polar Surface Area
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84.5 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent