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1-(3-hydroxy-1,2-oxazole-5-carbonyl)-4-[(2-methoxyphenyl)methyl]-1,4-diazepan-6-ol
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ChemBase ID:
322303
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Molecular Formular:
C17H21N3O5
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Molecular Mass:
347.36574
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Monoisotopic Mass:
347.14812079
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SMILES and InChIs
SMILES:
c1(C(=O)N2CC(CN(Cc3c(OC)cccc3)CC2)O)cc(no1)O
Canonical SMILES:
COc1ccccc1CN1CCN(CC(C1)O)C(=O)c1onc(c1)O
InChI:
InChI=1S/C17H21N3O5/c1-24-14-5-3-2-4-12(14)9-19-6-7-20(11-13(21)10-19)17(23)15-8-16(22)18-25-15/h2-5,8,13,21H,6-7,9-11H2,1H3,(H,18,22)
InChIKey:
CWLANAFUSHMHJD-UHFFFAOYSA-N
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Cite this record
CBID:322303 http://www.chembase.cn/molecule-322303.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(3-hydroxy-1,2-oxazole-5-carbonyl)-4-[(2-methoxyphenyl)methyl]-1,4-diazepan-6-ol
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IUPAC Traditional name
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1-(3-hydroxy-1,2-oxazole-5-carbonyl)-4-[(2-methoxyphenyl)methyl]-1,4-diazepan-6-ol
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Synonyms
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1-[(3-hydroxyisoxazol-5-yl)carbonyl]-4-(2-methoxybenzyl)-1,4-diazepan-6-ol
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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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5.3837967
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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-0.5048741
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LogD (pH = 7.4)
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-0.89073557
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Log P
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-0.40152544
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Molar Refractivity
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91.6321 cm3
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Polarizability
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34.421234 Å3
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Polar Surface Area
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99.27 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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7
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H Donor
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2
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Log P
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-0.62
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LOG S
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-2.51
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Polar Surface Area
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99.27 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