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6-(benzyloxy)-1-cyclohexyl-4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-2-one
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ChemBase ID:
370083
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Molecular Formular:
C24H30N4O3
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Molecular Mass:
422.52
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Monoisotopic Mass:
422.23179084
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SMILES and InChIs
SMILES:
N1(C(=O)c2ncc(nc2)C)CC(=O)N(CC(C1)OCc1ccccc1)C1CCCCC1
Canonical SMILES:
O=C1CN(CC(CN1C1CCCCC1)OCc1ccccc1)C(=O)c1cnc(cn1)C
InChI:
InChI=1S/C24H30N4O3/c1-18-12-26-22(13-25-18)24(30)27-14-21(31-17-19-8-4-2-5-9-19)15-28(23(29)16-27)20-10-6-3-7-11-20/h2,4-5,8-9,12-13,20-21H,3,6-7,10-11,14-17H2,1H3
InChIKey:
HTIGNEWBAXXTFN-UHFFFAOYSA-N
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Cite this record
CBID:370083 http://www.chembase.cn/molecule-370083.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-(benzyloxy)-1-cyclohexyl-4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-2-one
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IUPAC Traditional name
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6-(benzyloxy)-1-cyclohexyl-4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-2-one
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Synonyms
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6-(benzyloxy)-1-cyclohexyl-4-[(5-methyl-2-pyrazinyl)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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18.399979
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H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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1.8365155
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LogD (pH = 7.4)
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1.836517
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Log P
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1.836517
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Molar Refractivity
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116.9072 cm3
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Polarizability
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45.284023 Å3
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Polar Surface Area
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75.63 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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5
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H Donor
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0
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Log P
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3.71
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LOG S
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-3.71
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Polar Surface Area
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75.63 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