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2,3,4-trimethoxy-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)benzamide

ChemBase ID: 321681
Molecular Formular: C28H32N2O6
Molecular Mass: 492.56348
Monoisotopic Mass: 492.22603675
SMILES and InChIs

SMILES:
c1(C(=O)N(Cc2cc(OCC3COCC3)ccc2)Cc2ncccc2)c(c(c(cc1)OC)OC)OC
Canonical SMILES:
COc1ccc(c(c1OC)OC)C(=O)N(Cc1cccc(c1)OCC1CCOC1)Cc1ccccn1
InChI:
InChI=1S/C28H32N2O6/c1-32-25-11-10-24(26(33-2)27(25)34-3)28(31)30(17-22-8-4-5-13-29-22)16-20-7-6-9-23(15-20)36-19-21-12-14-35-18-21/h4-11,13,15,21H,12,14,16-19H2,1-3H3
InChIKey:
OTJOQSWCEUVEQG-UHFFFAOYSA-N

Cite this record

CBID:321681 http://www.chembase.cn/molecule-321681.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3,4-trimethoxy-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)benzamide
IUPAC Traditional name
2,3,4-trimethoxy-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)benzamide
Synonyms
2,3,4-trimethoxy-N-(2-pyridinylmethyl)-N-[3-(tetrahydro-3-furanylmethoxy)benzyl]benzamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11182536 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 2.9544141  LogD (pH = 7.4) 2.9718466 
Log P 2.9720738  Molar Refractivity 135.9224 cm3
Polarizability 52.543705 Å3 Polar Surface Area 79.35 Å2
Rotatable Bonds 11  Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.67  LOG S -4.5 
Polar Surface Area 79.35 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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