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368870-00-2 molecular structure
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ethyl 6-amino-5-cyano-4-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-4H-pyran-3-carboxylate

ChemBase ID: 83149
Molecular Formular: C18H18N2O4
Molecular Mass: 326.34652
Monoisotopic Mass: 326.12665707
SMILES and InChIs

SMILES:
O1C(=C(C(c2ccc3c(c2)CCO3)C(=C1C)C(=O)OCC)C#N)N
Canonical SMILES:
CCOC(=O)C1=C(C)OC(=C(C1c1ccc2c(c1)CCO2)C#N)N
InChI:
InChI=1S/C18H18N2O4/c1-3-22-18(21)15-10(2)24-17(20)13(9-19)16(15)12-4-5-14-11(8-12)6-7-23-14/h4-5,8,16H,3,6-7,20H2,1-2H3
InChIKey:
KWELIDBQDROCMM-UHFFFAOYSA-N

Cite this record

CBID:83149 http://www.chembase.cn/molecule-83149.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 6-amino-5-cyano-4-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-4H-pyran-3-carboxylate
IUPAC Traditional name
ethyl 6-amino-5-cyano-4-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-4H-pyran-3-carboxylate
Synonyms
Ethyl 6-amino-5-cyano-4-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-4H-pyran-3-carboxylate
CAS Number
368870-00-2
MDL Number
MFCD03407305
PubChem SID
162070268
PubChem CID
2779718

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2779718 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8457257  LogD (pH = 7.4) 1.8459103 
Log P 1.8459126  Molar Refractivity 99.0076 cm3
Polarizability 33.54356 Å3 Polar Surface Area 94.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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