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3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]quinoline

ChemBase ID: 450205
Molecular Formular: C21H20N2O2
Molecular Mass: 332.3957
Monoisotopic Mass: 332.15247789
SMILES and InChIs

SMILES:
N1(C(=O)c2cc3c(nc2)cccc3)CC(C1)Oc1c(cccc1C)C
Canonical SMILES:
O=C(c1cnc2c(c1)cccc2)N1CC(C1)Oc1c(C)cccc1C
InChI:
InChI=1S/C21H20N2O2/c1-14-6-5-7-15(2)20(14)25-18-12-23(13-18)21(24)17-10-16-8-3-4-9-19(16)22-11-17/h3-11,18H,12-13H2,1-2H3
InChIKey:
JRHHQTBGUCJGOF-UHFFFAOYSA-N

Cite this record

CBID:450205 http://www.chembase.cn/molecule-450205.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]quinoline
IUPAC Traditional name
3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]quinoline
Synonyms
3-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}quinoline

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 30692124 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 3.9866831  LogD (pH = 7.4) 3.9880104 
Log P 3.9880273  Molar Refractivity 97.1869 cm3
Polarizability 38.399723 Å3 Polar Surface Area 42.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.2  LOG S -4.36 
Polar Surface Area 42.43 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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