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6-(benzyloxy)-1-cyclohexyl-4-(6-methylpyridine-3-carbonyl)-1,4-diazepan-2-one
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ChemBase ID:
340841
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Molecular Formular:
C25H31N3O3
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Molecular Mass:
421.53194
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Monoisotopic Mass:
421.23654187
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SMILES and InChIs
SMILES:
N1(C(=O)c2cnc(cc2)C)CC(=O)N(CC(C1)OCc1ccccc1)C1CCCCC1
Canonical SMILES:
O=C1CN(CC(CN1C1CCCCC1)OCc1ccccc1)C(=O)c1ccc(nc1)C
InChI:
InChI=1S/C25H31N3O3/c1-19-12-13-21(14-26-19)25(30)27-15-23(31-18-20-8-4-2-5-9-20)16-28(24(29)17-27)22-10-6-3-7-11-22/h2,4-5,8-9,12-14,22-23H,3,6-7,10-11,15-18H2,1H3
InChIKey:
INKZVSLPKPGBHG-UHFFFAOYSA-N
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Cite this record
CBID:340841 http://www.chembase.cn/molecule-340841.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-(benzyloxy)-1-cyclohexyl-4-(6-methylpyridine-3-carbonyl)-1,4-diazepan-2-one
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IUPAC Traditional name
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6-(benzyloxy)-1-cyclohexyl-4-(6-methylpyridine-3-carbonyl)-1,4-diazepan-2-one
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Synonyms
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6-(benzyloxy)-1-cyclohexyl-4-[(6-methyl-3-pyridinyl)carbonyl]-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)
Acid pKa
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18.402056
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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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2.6398768
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LogD (pH = 7.4)
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2.667968
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Log P
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2.668339
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Molar Refractivity
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119.4361 cm3
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Polarizability
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46.16119 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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H Acceptors
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4
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H Donor
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0
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Log P
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4.67
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LOG S
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-4.14
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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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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent