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MFCD13563002 molecular structure
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4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one

ChemBase ID: 50439
Molecular Formular: C13H18N2O2
Molecular Mass: 234.29422
Monoisotopic Mass: 234.13682783
SMILES and InChIs

SMILES:
N1(C(=O)CCNCC1)Cc1cc(OC)ccc1
Canonical SMILES:
COc1cccc(c1)CN1CCNCCC1=O
InChI:
InChI=1S/C13H18N2O2/c1-17-12-4-2-3-11(9-12)10-15-8-7-14-6-5-13(15)16/h2-4,9,14H,5-8,10H2,1H3
InChIKey:
GPPMZMQNUTVXQW-UHFFFAOYSA-N

Cite this record

CBID:50439 http://www.chembase.cn/molecule-50439.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one
IUPAC Traditional name
4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one
Synonyms
4-(3-Methoxybenzyl)-1,4-diazepan-5-one
MDL Number
MFCD13563002
PubChem SID
162055202
PubChem CID
53409891

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
053950 external link Add to cart Please log in.
Data Source Data ID
PubChem 53409891 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.9975823  LogD (pH = 7.4) -0.26545736 
Log P 0.557804  Molar Refractivity 66.1998 cm3
Polarizability 25.896032 Å3 Polar Surface Area 41.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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