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164280775 molecular structure
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N-[4-(7,8-dimethoxy-3-methyl-2,3-dihydro-1H-3-benzazepine-4-carbonyl)phenyl]furan-2-carboxamide

ChemBase ID: 224865
Molecular Formular: C25H24N2O5
Molecular Mass: 432.46846
Monoisotopic Mass: 432.16852188
SMILES and InChIs

SMILES:
C1(=Cc2c(cc(c(c2)OC)OC)CCN1C)C(=O)c1ccc(NC(=O)c2occc2)cc1
Canonical SMILES:
COc1cc2C=C(N(CCc2cc1OC)C)C(=O)c1ccc(cc1)NC(=O)c1ccco1
InChI:
InChI=1S/C25H24N2O5/c1-27-11-10-17-14-22(30-2)23(31-3)15-18(17)13-20(27)24(28)16-6-8-19(9-7-16)26-25(29)21-5-4-12-32-21/h4-9,12-15H,10-11H2,1-3H3,(H,26,29)
InChIKey:
XQIPRYWGTAYIRB-UHFFFAOYSA-N

Cite this record

CBID:224865 http://www.chembase.cn/molecule-224865.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[4-(7,8-dimethoxy-3-methyl-2,3-dihydro-1H-3-benzazepine-4-carbonyl)phenyl]furan-2-carboxamide
IUPAC Traditional name
N-[4-(7,8-dimethoxy-3-methyl-4,5-dihydro-3-benzazepine-2-carbonyl)phenyl]furan-2-carboxamide
PubChem SID
164280775
PubChem CID
52905392

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52905392 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.878247  H Acceptors
H Donor LogD (pH = 5.5) 3.414696 
LogD (pH = 7.4) 3.4252687  Log P 3.4267924 
Molar Refractivity 124.7316 cm3 Polarizability 45.704903 Å3
Polar Surface Area 81.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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