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2,5-dimethoxy-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

ChemBase ID: 340468
Molecular Formular: C22H21N3O4
Molecular Mass: 391.41984
Monoisotopic Mass: 391.15320617
SMILES and InChIs

SMILES:
c1(C(=O)NCC2Oc3c(c4cncnc4)cccc3C2)c(ccc(c1)OC)OC
Canonical SMILES:
COc1ccc(cc1C(=O)NCC1Cc2c(O1)c(ccc2)c1cncnc1)OC
InChI:
InChI=1S/C22H21N3O4/c1-27-16-6-7-20(28-2)19(9-16)22(26)25-12-17-8-14-4-3-5-18(21(14)29-17)15-10-23-13-24-11-15/h3-7,9-11,13,17H,8,12H2,1-2H3,(H,25,26)
InChIKey:
KZHSEBDTZNSGSS-UHFFFAOYSA-N

Cite this record

CBID:340468 http://www.chembase.cn/molecule-340468.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dimethoxy-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
IUPAC Traditional name
2,5-dimethoxy-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
Synonyms
2,5-dimethoxy-N-{[7-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

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 13.709682  H Acceptors
H Donor LogD (pH = 5.5) 2.1996226 
LogD (pH = 7.4) 2.1996393  Log P 2.1996398 
Molar Refractivity 108.292 cm3 Polarizability 42.42277 Å3
Polar Surface Area 82.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.62  LOG S -4.72 
Polar Surface Area 82.57 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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