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3-(pyridin-3-yl)-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide

ChemBase ID: 360438
Molecular Formular: C24H21F3N2O3
Molecular Mass: 442.4303496
Monoisotopic Mass: 442.1504272
SMILES and InChIs

SMILES:
C(Oc1cc(c2cc3c(OC(C3)CNC(=O)CCc3cnccc3)cc2)ccc1)(F)(F)F
Canonical SMILES:
O=C(CCc1cccnc1)NCC1Cc2c(O1)ccc(c2)c1cccc(c1)OC(F)(F)F
InChI:
InChI=1S/C24H21F3N2O3/c25-24(26,27)32-20-5-1-4-17(12-20)18-7-8-22-19(11-18)13-21(31-22)15-29-23(30)9-6-16-3-2-10-28-14-16/h1-5,7-8,10-12,14,21H,6,9,13,15H2,(H,29,30)
InChIKey:
DVINIKOJFAIIRV-UHFFFAOYSA-N

Cite this record

CBID:360438 http://www.chembase.cn/molecule-360438.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(pyridin-3-yl)-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide
IUPAC Traditional name
3-(pyridin-3-yl)-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide
Synonyms
3-(3-pyridinyl)-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.205078  H Acceptors
H Donor LogD (pH = 5.5) 4.984754 
LogD (pH = 7.4) 5.0753436  Log P 5.076666 
Molar Refractivity 108.2671 cm3 Polarizability 43.81693 Å3
Polar Surface Area 60.45 Å2 Rotatable Bonds
Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 4.72  LOG S -6.66 
Polar Surface Area 60.45 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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