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methyl 4-{5-chloro-2-[(pyridin-3-ylformamido)methyl]-2,3-dihydro-1-benzofuran-7-yl}benzoate

ChemBase ID: 398783
Molecular Formular: C23H19ClN2O4
Molecular Mass: 422.86096
Monoisotopic Mass: 422.10333478
SMILES and InChIs

SMILES:
c12c(cc(cc1c1ccc(C(=O)OC)cc1)Cl)CC(O2)CNC(=O)c1cnccc1
Canonical SMILES:
COC(=O)c1ccc(cc1)c1cc(Cl)cc2c1OC(C2)CNC(=O)c1cccnc1
InChI:
InChI=1S/C23H19ClN2O4/c1-29-23(28)15-6-4-14(5-7-15)20-11-18(24)9-17-10-19(30-21(17)20)13-26-22(27)16-3-2-8-25-12-16/h2-9,11-12,19H,10,13H2,1H3,(H,26,27)
InChIKey:
BXOMDAGMLOWEHX-UHFFFAOYSA-N

Cite this record

CBID:398783 http://www.chembase.cn/molecule-398783.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-{5-chloro-2-[(pyridin-3-ylformamido)methyl]-2,3-dihydro-1-benzofuran-7-yl}benzoate
IUPAC Traditional name
methyl 4-{5-chloro-2-[(pyridin-3-ylformamido)methyl]-2,3-dihydro-1-benzofuran-7-yl}benzoate
Synonyms
methyl 4-(5-chloro-2-{[(3-pyridinylcarbonyl)amino]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate

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 13.811365  H Acceptors
H Donor LogD (pH = 5.5) 3.823246 
LogD (pH = 7.4) 3.828277  Log P 3.828342 
Molar Refractivity 113.3745 cm3 Polarizability 44.55467 Å3
Polar Surface Area 77.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.88  LOG S -6.93 
Polar Surface Area 77.52 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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