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6-(benzyloxy)-1-cyclohexyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one
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ChemBase ID:
340602
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Molecular Formular:
C22H27N3O3S
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Molecular Mass:
413.53308
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Monoisotopic Mass:
413.17731274
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SMILES and InChIs
SMILES:
N1(C(=O)c2scnc2)CC(=O)N(CC(C1)OCc1ccccc1)C1CCCCC1
Canonical SMILES:
O=C(c1scnc1)N1CC(OCc2ccccc2)CN(C(=O)C1)C1CCCCC1
InChI:
InChI=1S/C22H27N3O3S/c26-21-14-24(22(27)20-11-23-16-29-20)12-19(28-15-17-7-3-1-4-8-17)13-25(21)18-9-5-2-6-10-18/h1,3-4,7-8,11,16,18-19H,2,5-6,9-10,12-15H2
InChIKey:
WNQDOECXBHQNOM-UHFFFAOYSA-N
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Cite this record
CBID:340602 http://www.chembase.cn/molecule-340602.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-(benzyloxy)-1-cyclohexyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one
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IUPAC Traditional name
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6-(benzyloxy)-1-cyclohexyl-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one
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Synonyms
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6-(benzyloxy)-1-cyclohexyl-4-(1,3-thiazol-5-ylcarbonyl)-1,4-diazepan-2-one
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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)
Log P
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2.5458736
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Molar Refractivity
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111.994 cm3
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Polarizability
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43.115757 Å3
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Polar Surface Area
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62.74 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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Acid pKa
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18.400988
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H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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2.545869
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LogD (pH = 7.4)
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2.5458734
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Log P
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4.15
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LOG S
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-3.18
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Polar Surface Area
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62.74 Å2
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Rotatable Bonds
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5
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H Acceptors
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4
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H Donor
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0
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent