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3-[(1R,2S)-2-hydroxycyclohexyl]-3-methyl-1-[3-(2-methylphenyl)phenyl]urea
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ChemBase ID:
320058
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Molecular Formular:
C21H26N2O2
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Molecular Mass:
338.44334
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Monoisotopic Mass:
338.19942808
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SMILES and InChIs
SMILES:
C(=O)(N([C@H]1[C@@H](O)CCCC1)C)Nc1cc(c2c(C)cccc2)ccc1
Canonical SMILES:
O[C@H]1CCCC[C@H]1N(C(=O)Nc1cccc(c1)c1ccccc1C)C
InChI:
InChI=1S/C21H26N2O2/c1-15-8-3-4-11-18(15)16-9-7-10-17(14-16)22-21(25)23(2)19-12-5-6-13-20(19)24/h3-4,7-11,14,19-20,24H,5-6,12-13H2,1-2H3,(H,22,25)/t19-,20+/m1/s1
InChIKey:
AQVOWUPFFLPGIE-UXHICEINSA-N
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Cite this record
CBID:320058 http://www.chembase.cn/molecule-320058.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-[(1R,2S)-2-hydroxycyclohexyl]-3-methyl-1-[3-(2-methylphenyl)phenyl]urea
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IUPAC Traditional name
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3-[(1R,2S)-2-hydroxycyclohexyl]-3-methyl-1-[3-(2-methylphenyl)phenyl]urea
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Synonyms
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N-[(1R*,2S*)-2-hydroxycyclohexyl]-N-methyl-N'-(2'-methylbiphenyl-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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13.243735
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H Acceptors
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2
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H Donor
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2
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LogD (pH = 5.5)
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4.2097764
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LogD (pH = 7.4)
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4.209776
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Log P
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4.2097764
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Molar Refractivity
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101.9442 cm3
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Polarizability
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40.023785 Å3
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Polar Surface Area
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52.57 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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H Acceptors
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2
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H Donor
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2
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Log P
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3.69
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LOG S
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-4.82
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Polar Surface Area
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52.57 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent