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1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]ethan-1-one

ChemBase ID: 323518
Molecular Formular: C16H21N5O3
Molecular Mass: 331.36964
Monoisotopic Mass: 331.16443956
SMILES and InChIs

SMILES:
N1(C(=O)COc2ccc(n3nnnc3)cc2)CC(C(C1)(O)C)(C)C
Canonical SMILES:
O=C(N1CC(C(C1)(C)C)(C)O)COc1ccc(cc1)n1cnnn1
InChI:
InChI=1S/C16H21N5O3/c1-15(2)9-20(10-16(15,3)23)14(22)8-24-13-6-4-12(5-7-13)21-11-17-18-19-21/h4-7,11,23H,8-10H2,1-3H3
InChIKey:
OPRXUOBIYISLNK-UHFFFAOYSA-N

Cite this record

CBID:323518 http://www.chembase.cn/molecule-323518.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]ethan-1-one
IUPAC Traditional name
1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-2-[4-(1,2,3,4-tetrazol-1-yl)phenoxy]ethanone
Synonyms
3,4,4-trimethyl-1-{[4-(1H-tetrazol-1-yl)phenoxy]acetyl}pyrrolidin-3-ol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11444628 external link Add to cart
Data Source Data ID Price
ChemBridge
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.1561985  H Acceptors
H Donor LogD (pH = 5.5) 0.4817433 
LogD (pH = 7.4) 0.4817433  Log P 0.48174337 
Molar Refractivity 89.4127 cm3 Polarizability 34.04183 Å3
Polar Surface Area 93.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.39  LOG S -1.95 
Polar Surface Area 93.37 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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