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164280670 molecular structure
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2-chloro-N-[4-(7,8-dimethoxy-3-methyl-2,3-dihydro-1H-3-benzazepine-4-carbonyl)phenyl]benzamide

ChemBase ID: 224760
Molecular Formular: C27H25ClN2O4
Molecular Mass: 476.9514
Monoisotopic Mass: 476.15028497
SMILES and InChIs

SMILES:
C1(=Cc2c(cc(c(c2)OC)OC)CCN1C)C(=O)c1ccc(NC(=O)c2c(Cl)cccc2)cc1
Canonical SMILES:
COc1cc2C=C(N(CCc2cc1OC)C)C(=O)c1ccc(cc1)NC(=O)c1ccccc1Cl
InChI:
InChI=1S/C27H25ClN2O4/c1-30-13-12-18-15-24(33-2)25(34-3)16-19(18)14-23(30)26(31)17-8-10-20(11-9-17)29-27(32)21-6-4-5-7-22(21)28/h4-11,14-16H,12-13H2,1-3H3,(H,29,32)
InChIKey:
GEOYSJKKZXIKPR-UHFFFAOYSA-N

Cite this record

CBID:224760 http://www.chembase.cn/molecule-224760.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-[4-(7,8-dimethoxy-3-methyl-2,3-dihydro-1H-3-benzazepine-4-carbonyl)phenyl]benzamide
IUPAC Traditional name
2-chloro-N-[4-(7,8-dimethoxy-3-methyl-4,5-dihydro-3-benzazepine-2-carbonyl)phenyl]benzamide
PubChem SID
164280670
PubChem CID
52905288

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52905288 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.928775  H Acceptors
H Donor LogD (pH = 5.5) 4.9584394 
LogD (pH = 7.4) 4.970313  Log P 4.9705906 
Molar Refractivity 137.1455 cm3 Polarizability 50.707436 Å3
Polar Surface Area 67.87 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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