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1-[2-(2-ethoxyethoxy)phenyl]-3-[(1R,2S)-2-phenylcyclopropyl]urea
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ChemBase ID:
420305
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Molecular Formular:
C20H24N2O3
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Molecular Mass:
340.41616
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Monoisotopic Mass:
340.17869264
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SMILES and InChIs
SMILES:
[C@@H]1([C@@H](C1)c1ccccc1)NC(=O)Nc1c(OCCOCC)cccc1
Canonical SMILES:
CCOCCOc1ccccc1NC(=O)N[C@@H]1C[C@H]1c1ccccc1
InChI:
InChI=1S/C20H24N2O3/c1-2-24-12-13-25-19-11-7-6-10-17(19)21-20(23)22-18-14-16(18)15-8-4-3-5-9-15/h3-11,16,18H,2,12-14H2,1H3,(H2,21,22,23)/t16-,18+/m0/s1
InChIKey:
YYKMWZPRYFCMMJ-FUHWJXTLSA-N
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Cite this record
CBID:420305 http://www.chembase.cn/molecule-420305.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[2-(2-ethoxyethoxy)phenyl]-3-[(1R,2S)-2-phenylcyclopropyl]urea
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IUPAC Traditional name
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1-[2-(2-ethoxyethoxy)phenyl]-3-[(1R,2S)-2-phenylcyclopropyl]urea
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Synonyms
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N-[2-(2-ethoxyethoxy)phenyl]-N'-[(1R*,2S*)-2-phenylcyclopropyl]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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11.971829
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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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3.2175891
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LogD (pH = 7.4)
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3.2175782
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Log P
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3.2175891
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Molar Refractivity
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98.5275 cm3
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Polarizability
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37.624943 Å3
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Polar Surface Area
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59.59 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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3
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H Donor
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2
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Log P
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3.07
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LOG S
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-4.3
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Polar Surface Area
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59.59 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