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164280548 molecular structure
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N-[4-(7,8-dimethoxy-3-methyl-2,3-dihydro-1H-3-benzazepine-4-carbonyl)phenyl]-3-methylbutanamide

ChemBase ID: 224638
Molecular Formular: C25H30N2O4
Molecular Mass: 422.5167
Monoisotopic Mass: 422.22055745
SMILES and InChIs

SMILES:
C1(=Cc2c(cc(c(c2)OC)OC)CCN1C)C(=O)c1ccc(NC(=O)CC(C)C)cc1
Canonical SMILES:
COc1cc2C=C(N(CCc2cc1OC)C)C(=O)c1ccc(cc1)NC(=O)CC(C)C
InChI:
InChI=1S/C25H30N2O4/c1-16(2)12-24(28)26-20-8-6-17(7-9-20)25(29)21-13-19-15-23(31-5)22(30-4)14-18(19)10-11-27(21)3/h6-9,13-16H,10-12H2,1-5H3,(H,26,28)
InChIKey:
TTWUPOBTIZMVJU-UHFFFAOYSA-N

Cite this record

CBID:224638 http://www.chembase.cn/molecule-224638.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]-3-methylbutanamide
IUPAC Traditional name
N-[4-(7,8-dimethoxy-3-methyl-4,5-dihydro-3-benzazepine-2-carbonyl)phenyl]-3-methylbutanamide
PubChem SID
164280548
PubChem CID
52905167

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52905167 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.576971  H Acceptors
H Donor LogD (pH = 5.5) 3.9322631 
LogD (pH = 7.4) 3.9443386  Log P 3.944495 
Molar Refractivity 125.4467 cm3 Polarizability 46.618305 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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INTERNET

INTERNET

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