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N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-2-carboxamide

ChemBase ID: 410460
Molecular Formular: C22H24ClNO5
Molecular Mass: 417.88266
Monoisotopic Mass: 417.13430055
SMILES and InChIs

SMILES:
c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)C1OCCC1
Canonical SMILES:
COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)C1CCCO1)OC
InChI:
InChI=1S/C22H24ClNO5/c1-26-15-5-6-19(27-2)17(11-15)13-8-14-9-16(29-21(14)18(23)10-13)12-24-22(25)20-4-3-7-28-20/h5-6,8,10-11,16,20H,3-4,7,9,12H2,1-2H3,(H,24,25)
InChIKey:
GKJIGMQHAMNUHT-UHFFFAOYSA-N

Cite this record

CBID:410460 http://www.chembase.cn/molecule-410460.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-2-carboxamide
IUPAC Traditional name
N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-2-carboxamide
Synonyms
N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}tetrahydro-2-furancarboxamide

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 13.045483  H Acceptors
H Donor LogD (pH = 5.5) 3.3166525 
LogD (pH = 7.4) 3.3166518  Log P 3.3166525 
Molar Refractivity 109.5017 cm3 Polarizability 44.05063 Å3
Polar Surface Area 66.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.0  LOG S -4.95 
Polar Surface Area 66.02 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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