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3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(4-methoxyphenyl)methyl]propanamide

ChemBase ID: 410153
Molecular Formular: C23H27FN2O4
Molecular Mass: 414.4698832
Monoisotopic Mass: 414.19548557
SMILES and InChIs

SMILES:
N1C(Cc2cc(c(cc2)F)OC)(CCC(=O)NCc2ccc(cc2)OC)CCC1=O
Canonical SMILES:
COc1ccc(cc1)CNC(=O)CCC1(CCC(=O)N1)Cc1ccc(c(c1)OC)F
InChI:
InChI=1S/C23H27FN2O4/c1-29-18-6-3-16(4-7-18)15-25-21(27)9-11-23(12-10-22(28)26-23)14-17-5-8-19(24)20(13-17)30-2/h3-8,13H,9-12,14-15H2,1-2H3,(H,25,27)(H,26,28)
InChIKey:
QUJGFLPJKNPSPP-UHFFFAOYSA-N

Cite this record

CBID:410153 http://www.chembase.cn/molecule-410153.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(4-methoxyphenyl)methyl]propanamide
IUPAC Traditional name
3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(4-methoxyphenyl)methyl]propanamide
Synonyms
3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-(4-methoxybenzyl)propanamide

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)
Acid pKa 13.432993  H Acceptors
H Donor LogD (pH = 5.5) 2.389284 
LogD (pH = 7.4) 2.3892837  Log P 2.3892841 
Molar Refractivity 111.1986 cm3 Polarizability 42.901196 Å3
Polar Surface Area 76.66 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.53  LOG S -2.9 
Polar Surface Area 76.66 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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