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1-(3-hydroxy-1,2-oxazole-5-carbonyl)-4-[(2-methoxyphenyl)methyl]-1,4-diazepan-6-ol

ChemBase ID: 322303
Molecular Formular: C17H21N3O5
Molecular Mass: 347.36574
Monoisotopic Mass: 347.14812079
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

Cite this record

CBID:322303 http://www.chembase.cn/molecule-322303.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-hydroxy-1,2-oxazole-5-carbonyl)-4-[(2-methoxyphenyl)methyl]-1,4-diazepan-6-ol
IUPAC Traditional name
1-(3-hydroxy-1,2-oxazole-5-carbonyl)-4-[(2-methoxyphenyl)methyl]-1,4-diazepan-6-ol
Synonyms
1-[(3-hydroxyisoxazol-5-yl)carbonyl]-4-(2-methoxybenzyl)-1,4-diazepan-6-ol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 5.3837967  H Acceptors
H Donor LogD (pH = 5.5) -0.5048741 
LogD (pH = 7.4) -0.89073557  Log P -0.40152544 
Molar Refractivity 91.6321 cm3 Polarizability 34.421234 Å3
Polar Surface Area 99.27 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.62  LOG S -2.51 
Polar Surface Area 99.27 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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