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164280715 molecular structure
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1-[3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanoyl]pyrrolidine-2-carboxamide

ChemBase ID: 224805
Molecular Formular: C16H18N4O3
Molecular Mass: 314.33912
Monoisotopic Mass: 314.13789046
SMILES and InChIs

SMILES:
c1(=O)n(cnc2c1cccc2)CCC(=O)N1C(C(=O)N)CCC1
Canonical SMILES:
NC(=O)C1CCCN1C(=O)CCn1cnc2c(c1=O)cccc2
InChI:
InChI=1S/C16H18N4O3/c17-15(22)13-6-3-8-20(13)14(21)7-9-19-10-18-12-5-2-1-4-11(12)16(19)23/h1-2,4-5,10,13H,3,6-9H2,(H2,17,22)
InChIKey:
ZDAOJCLTPSJLFP-UHFFFAOYSA-N

Cite this record

CBID:224805 http://www.chembase.cn/molecule-224805.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanoyl]pyrrolidine-2-carboxamide
IUPAC Traditional name
1-[3-(4-oxoquinazolin-3-yl)propanoyl]pyrrolidine-2-carboxamide
PubChem SID
164280715
PubChem CID
52994393

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52994393 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.34469  H Acceptors
H Donor LogD (pH = 5.5) -0.40978676 
LogD (pH = 7.4) -0.4074125  Log P -0.40738213 
Molar Refractivity 85.3888 cm3 Polarizability 31.460644 Å3
Polar Surface Area 96.07 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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