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1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-ethoxyethan-1-one

ChemBase ID: 420299
Molecular Formular: C16H23NO4
Molecular Mass: 293.35812
Monoisotopic Mass: 293.16270822
SMILES and InChIs

SMILES:
N1(C(=O)COCC)CC(c2c(ccc(c2)OC)OC)CC1
Canonical SMILES:
CCOCC(=O)N1CCC(C1)c1cc(OC)ccc1OC
InChI:
InChI=1S/C16H23NO4/c1-4-21-11-16(18)17-8-7-12(10-17)14-9-13(19-2)5-6-15(14)20-3/h5-6,9,12H,4,7-8,10-11H2,1-3H3
InChIKey:
NZHLVODCKHIOFO-UHFFFAOYSA-N

Cite this record

CBID:420299 http://www.chembase.cn/molecule-420299.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-ethoxyethan-1-one
IUPAC Traditional name
1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-ethoxyethanone
Synonyms
3-(2,5-dimethoxyphenyl)-1-(ethoxyacetyl)pyrrolidine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 19.818651  H Acceptors
H Donor LogD (pH = 5.5) 1.1889819 
LogD (pH = 7.4) 1.1889819  Log P 1.1889819 
Molar Refractivity 80.4953 cm3 Polarizability 31.277634 Å3
Polar Surface Area 48.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.02  LOG S -3.06 
Polar Surface Area 48.0 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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