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1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(1H-indazol-1-yl)ethan-1-one

ChemBase ID: 865705
Molecular Formular: C14H17N3O3
Molecular Mass: 275.30308
Monoisotopic Mass: 275.12699142
SMILES and InChIs

SMILES:
n1(ncc2c1cccc2)CC(=O)N1CC(O)COCC1
Canonical SMILES:
OC1COCCN(C1)C(=O)Cn1ncc2c1cccc2
InChI:
InChI=1S/C14H17N3O3/c18-12-8-16(5-6-20-10-12)14(19)9-17-13-4-2-1-3-11(13)7-15-17/h1-4,7,12,18H,5-6,8-10H2
InChIKey:
RSKHGIYYCRXAHH-UHFFFAOYSA-N

Cite this record

CBID:865705 http://www.chembase.cn/molecule-865705.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(1H-indazol-1-yl)ethan-1-one
IUPAC Traditional name
1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(indazol-1-yl)ethanone
Synonyms
4-(1H-indazol-1-ylacetyl)-1,4-oxazepan-6-ol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 66722927 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.078913  H Acceptors
H Donor LogD (pH = 5.5) -0.31047004 
LogD (pH = 7.4) -0.31045905  Log P -0.3104588 
Molar Refractivity 84.0263 cm3 Polarizability 29.323532 Å3
Polar Surface Area 67.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.41  LOG S -1.56 
Polar Surface Area 67.59 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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