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3-(3-hydroxy-1,2-oxazol-5-yl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]propan-1-one
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ChemBase ID:
322317
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Molecular Formular:
C18H23N3O3
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Molecular Mass:
329.39352
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Monoisotopic Mass:
329.17394161
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SMILES and InChIs
SMILES:
n1c(cc(o1)CCC(=O)N1CCN(c2c(C)cccc2)CCC1)O
Canonical SMILES:
Oc1noc(c1)CCC(=O)N1CCCN(CC1)c1ccccc1C
InChI:
InChI=1S/C18H23N3O3/c1-14-5-2-3-6-16(14)20-9-4-10-21(12-11-20)18(23)8-7-15-13-17(22)19-24-15/h2-3,5-6,13H,4,7-12H2,1H3,(H,19,22)
InChIKey:
IUCMDWUHXCHSJU-UHFFFAOYSA-N
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Cite this record
CBID:322317 http://www.chembase.cn/molecule-322317.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(3-hydroxy-1,2-oxazol-5-yl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]propan-1-one
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IUPAC Traditional name
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3-(3-hydroxy-1,2-oxazol-5-yl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]propan-1-one
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Synonyms
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5-{3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl}-3-isoxazolol
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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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6.059424
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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2.1658885
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LogD (pH = 7.4)
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1.1016923
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Log P
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2.067842
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Molar Refractivity
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93.8053 cm3
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Polarizability
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34.64418 Å3
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Polar Surface Area
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69.81 Å2
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Rotatable Bonds
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4
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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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1
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Log P
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2.05
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LOG S
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-3.35
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Polar Surface Area
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69.81 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent