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164280564 molecular structure
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3,4,5-trimethoxy-N-[2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]benzamide

ChemBase ID: 224654
Molecular Formular: C21H23N3O5
Molecular Mass: 397.42442
Monoisotopic Mass: 397.16377085
SMILES and InChIs

SMILES:
n1(c(=O)c2c(nc1C)cccc2)CCNC(=O)c1cc(c(c(c1)OC)OC)OC
Canonical SMILES:
COc1cc(cc(c1OC)OC)C(=O)NCCn1c(C)nc2c(c1=O)cccc2
InChI:
InChI=1S/C21H23N3O5/c1-13-23-16-8-6-5-7-15(16)21(26)24(13)10-9-22-20(25)14-11-17(27-2)19(29-4)18(12-14)28-3/h5-8,11-12H,9-10H2,1-4H3,(H,22,25)
InChIKey:
BTXVGQJEIZLHNQ-UHFFFAOYSA-N

Cite this record

CBID:224654 http://www.chembase.cn/molecule-224654.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4,5-trimethoxy-N-[2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]benzamide
IUPAC Traditional name
3,4,5-trimethoxy-N-[2-(2-methyl-4-oxoquinazolin-3-yl)ethyl]benzamide
PubChem SID
164280564
PubChem CID
52905178

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52905178 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.350846  H Acceptors
H Donor LogD (pH = 5.5) 1.3968601 
LogD (pH = 7.4) 1.4000986  Log P 1.40014 
Molar Refractivity 109.7403 cm3 Polarizability 40.533947 Å3
Polar Surface Area 89.46 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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