-
5-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-6-hydroxy-1-(2-methoxyphenyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
-
ChemBase ID:
200632
-
Molecular Formular:
C21H18N2O8
-
Molecular Mass:
426.37622
-
Monoisotopic Mass:
426.10631555
-
SMILES and InChIs
SMILES:
n1(c(c(c(=O)[nH]c1=O)C1c2c(C(=O)O1)c(c(cc2)OC)OC)O)c1c(OC)cccc1
Canonical SMILES:
COc1c(OC)ccc2c1C(=O)OC2c1c(=O)[nH]c(=O)n(c1O)c1ccccc1OC
InChI:
InChI=1S/C21H18N2O8/c1-28-12-7-5-4-6-11(12)23-19(25)15(18(24)22-21(23)27)16-10-8-9-13(29-2)17(30-3)14(10)20(26)31-16/h4-9,16,25H,1-3H3,(H,22,24,27)
InChIKey:
QTPRJQCZWHVTKU-UHFFFAOYSA-N
-
Cite this record
CBID:200632 http://www.chembase.cn/molecule-200632.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
5-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-6-hydroxy-1-(2-methoxyphenyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
|
|
|
IUPAC Traditional name
|
5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-6-hydroxy-1-(2-methoxyphenyl)-3H-pyrimidine-2,4-dione
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
6.9319153
|
H Acceptors
|
7
|
H Donor
|
2
|
LogD (pH = 5.5)
|
1.8946128
|
LogD (pH = 7.4)
|
1.309066
|
Log P
|
1.9103849
|
Molar Refractivity
|
115.4903 cm3
|
Polarizability
|
40.732048 Å3
|
Polar Surface Area
|
123.63 Å2
|
Rotatable Bonds
|
4
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Description
|
Tautomers
|
Show
data source
|
|
Classification
|
Derivatives & analogs of Natural Compounds
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent