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1-cyclopropyl-1-[(3-hydroxyphenyl)methyl]-3-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea
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ChemBase ID:
320106
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Molecular Formular:
C22H25N3O3
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Molecular Mass:
379.4522
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Monoisotopic Mass:
379.18959168
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SMILES and InChIs
SMILES:
C(=O)(N(C1CC1)Cc1cc(O)ccc1)Nc1cc(N2C(=O)CCC2C)ccc1
Canonical SMILES:
Oc1cccc(c1)CN(C(=O)Nc1cccc(c1)N1C(C)CCC1=O)C1CC1
InChI:
InChI=1S/C22H25N3O3/c1-15-8-11-21(27)25(15)19-6-3-5-17(13-19)23-22(28)24(18-9-10-18)14-16-4-2-7-20(26)12-16/h2-7,12-13,15,18,26H,8-11,14H2,1H3,(H,23,28)
InChIKey:
HYMBGRNZIOZJHI-UHFFFAOYSA-N
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Cite this record
CBID:320106 http://www.chembase.cn/molecule-320106.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-cyclopropyl-1-[(3-hydroxyphenyl)methyl]-3-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea
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IUPAC Traditional name
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1-cyclopropyl-1-[(3-hydroxyphenyl)methyl]-3-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea
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Synonyms
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N-cyclopropyl-N-(3-hydroxybenzyl)-N'-[3-(2-methyl-5-oxopyrrolidin-1-yl)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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9.414412
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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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2.956537
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LogD (pH = 7.4)
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2.9524333
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Log P
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2.9565895
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Molar Refractivity
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108.4888 cm3
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Polarizability
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41.010197 Å3
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Polar Surface Area
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72.88 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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2
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Log P
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2.37
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LOG S
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-3.41
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Polar Surface Area
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72.88 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