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5-(4-chloro-3,5-dimethylphenoxymethyl)-3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazole

ChemBase ID: 341170
Molecular Formular: C19H23ClN2O4
Molecular Mass: 378.84992
Monoisotopic Mass: 378.13463491
SMILES and InChIs

SMILES:
c1(C(=O)N2CC(CC2)COC)noc(c1)COc1cc(c(c(c1)C)Cl)C
Canonical SMILES:
COCC1CCN(C1)C(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl
InChI:
InChI=1S/C19H23ClN2O4/c1-12-6-15(7-13(2)18(12)20)25-11-16-8-17(21-26-16)19(23)22-5-4-14(9-22)10-24-3/h6-8,14H,4-5,9-11H2,1-3H3
InChIKey:
CQNDMNJWFNUCBD-UHFFFAOYSA-N

Cite this record

CBID:341170 http://www.chembase.cn/molecule-341170.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-chloro-3,5-dimethylphenoxymethyl)-3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazole
IUPAC Traditional name
5-(4-chloro-3,5-dimethylphenoxymethyl)-3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazole
Synonyms
5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-{[3-(methoxymethyl)-1-pyrrolidinyl]carbonyl}isoxazole

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)
H Acceptors H Donor
LogD (pH = 5.5) 3.1580994  LogD (pH = 7.4) 3.1580994 
Log P 3.1580994  Molar Refractivity 100.434 cm3
Polarizability 37.73831 Å3 Polar Surface Area 64.8 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.38  LOG S -4.88 
Polar Surface Area 64.8 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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