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N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,4-dimethylbenzamide

ChemBase ID: 470208
Molecular Formular: C26H25NO3
Molecular Mass: 399.4816
Monoisotopic Mass: 399.18344367
SMILES and InChIs

SMILES:
c1(c2cc3c(OC(C3)CNC(=O)c3c(cc(cc3)C)C)cc2)c(C(=O)C)cccc1
Canonical SMILES:
Cc1ccc(c(c1)C)C(=O)NCC1Cc2c(O1)ccc(c2)c1ccccc1C(=O)C
InChI:
InChI=1S/C26H25NO3/c1-16-8-10-22(17(2)12-16)26(29)27-15-21-14-20-13-19(9-11-25(20)30-21)24-7-5-4-6-23(24)18(3)28/h4-13,21H,14-15H2,1-3H3,(H,27,29)
InChIKey:
VFUAYYGZWCTXPE-UHFFFAOYSA-N

Cite this record

CBID:470208 http://www.chembase.cn/molecule-470208.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,4-dimethylbenzamide
IUPAC Traditional name
N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,4-dimethylbenzamide
Synonyms
N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,4-dimethylbenzamide

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 15.386197  H Acceptors
H Donor LogD (pH = 5.5) 5.0229826 
LogD (pH = 7.4) 5.022983  Log P 5.022983 
Molar Refractivity 119.1865 cm3 Polarizability 46.469418 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 4.95  LOG S -7.14 
Polar Surface Area 55.4 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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