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164280779 molecular structure
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N-[3-(7,8-dimethoxy-3-methyl-2,3-dihydro-1H-3-benzazepine-4-carbonyl)phenyl]-3-methylbutanamide

ChemBase ID: 224869
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)c1cc(NC(=O)CC(C)C)ccc1
Canonical SMILES:
COc1cc2C=C(N(CCc2cc1OC)C)C(=O)c1cccc(c1)NC(=O)CC(C)C
InChI:
InChI=1S/C25H30N2O4/c1-16(2)11-24(28)26-20-8-6-7-18(12-20)25(29)21-13-19-15-23(31-5)22(30-4)14-17(19)9-10-27(21)3/h6-8,12-16H,9-11H2,1-5H3,(H,26,28)
InChIKey:
LKCVLTYAEJKWHV-UHFFFAOYSA-N

Cite this record

CBID:224869 http://www.chembase.cn/molecule-224869.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[3-(7,8-dimethoxy-3-methyl-2,3-dihydro-1H-3-benzazepine-4-carbonyl)phenyl]-3-methylbutanamide
IUPAC Traditional name
N-[3-(7,8-dimethoxy-3-methyl-4,5-dihydro-3-benzazepine-2-carbonyl)phenyl]-3-methylbutanamide
PubChem SID
164280779
PubChem CID
52905401

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52905401 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.839796  H Acceptors
H Donor LogD (pH = 5.5) 3.9344702 
LogD (pH = 7.4) 3.9443672  Log P 3.944495 
Molar Refractivity 125.4467 cm3 Polarizability 46.61848 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

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