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1-(2-cyclopentyl-2-phenylethyl)-3-(2-hydroxypyridin-3-yl)urea
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ChemBase ID:
410258
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Molecular Formular:
C19H23N3O2
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Molecular Mass:
325.40482
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Monoisotopic Mass:
325.17902699
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SMILES and InChIs
SMILES:
C(=O)(Nc1c(nccc1)O)NCC(c1ccccc1)C1CCCC1
Canonical SMILES:
O=C(Nc1cccnc1O)NCC(c1ccccc1)C1CCCC1
InChI:
InChI=1S/C19H23N3O2/c23-18-17(11-6-12-20-18)22-19(24)21-13-16(15-9-4-5-10-15)14-7-2-1-3-8-14/h1-3,6-8,11-12,15-16H,4-5,9-10,13H2,(H,20,23)(H2,21,22,24)
InChIKey:
AACQFDOIVGUXKO-UHFFFAOYSA-N
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Cite this record
CBID:410258 http://www.chembase.cn/molecule-410258.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(2-cyclopentyl-2-phenylethyl)-3-(2-hydroxypyridin-3-yl)urea
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IUPAC Traditional name
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1-(2-cyclopentyl-2-phenylethyl)-3-(2-hydroxypyridin-3-yl)urea
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Synonyms
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N-(2-cyclopentyl-2-phenylethyl)-N'-(2-hydroxypyridin-3-yl)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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10.457682
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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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3.709328
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LogD (pH = 7.4)
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3.7090392
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Log P
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3.7094128
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Molar Refractivity
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95.0205 cm3
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Polarizability
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35.967224 Å3
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Polar Surface Area
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74.25 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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3
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Log P
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3.19
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LOG S
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-4.3
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Polar Surface Area
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74.25 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