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methyl 6-(2-{[4-(thiophen-2-yl)butanamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate

ChemBase ID: 340853
Molecular Formular: C24H24N2O4S
Molecular Mass: 436.52336
Monoisotopic Mass: 436.14567826
SMILES and InChIs

SMILES:
c12c(c3ncc(C(=O)OC)cc3)cccc2CC(O1)CNC(=O)CCCc1sccc1
Canonical SMILES:
COC(=O)c1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)CCCc1cccs1
InChI:
InChI=1S/C24H24N2O4S/c1-29-24(28)17-10-11-21(25-14-17)20-8-2-5-16-13-18(30-23(16)20)15-26-22(27)9-3-6-19-7-4-12-31-19/h2,4-5,7-8,10-12,14,18H,3,6,9,13,15H2,1H3,(H,26,27)
InChIKey:
CABUGJPZGHNCTD-UHFFFAOYSA-N

Cite this record

CBID:340853 http://www.chembase.cn/molecule-340853.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6-(2-{[4-(thiophen-2-yl)butanamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate
IUPAC Traditional name
methyl 6-(2-{[4-(thiophen-2-yl)butanamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate
Synonyms
methyl 6-[2-({[4-(2-thienyl)butanoyl]amino}methyl)-2,3-dihydro-1-benzofuran-7-yl]nicotinate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.257045  H Acceptors
H Donor LogD (pH = 5.5) 4.3922157 
LogD (pH = 7.4) 4.39233  Log P 4.3923316 
Molar Refractivity 118.495 cm3 Polarizability 47.091682 Å3
Polar Surface Area 77.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.12  LOG S -6.59 
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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