-
N-[7-(2,4-dimethoxyphenyl)-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl]-3,4,5-trimethoxybenzamide
-
ChemBase ID:
200233
-
Molecular Formular:
C26H27N3O7
-
Molecular Mass:
493.50848
-
Monoisotopic Mass:
493.18490022
-
SMILES and InChIs
SMILES:
c12c(nc(NC(=O)c3cc(c(c(c3)OC)OC)OC)nc2)CC(c2c(cc(cc2)OC)OC)CC1=O
Canonical SMILES:
COc1ccc(c(c1)OC)C1CC(=O)c2c(C1)nc(nc2)NC(=O)c1cc(OC)c(c(c1)OC)OC
InChI:
InChI=1S/C26H27N3O7/c1-32-16-6-7-17(21(12-16)33-2)14-8-19-18(20(30)9-14)13-27-26(28-19)29-25(31)15-10-22(34-3)24(36-5)23(11-15)35-4/h6-7,10-14H,8-9H2,1-5H3,(H,27,28,29,31)
InChIKey:
YTPIXIRGKBBYPC-UHFFFAOYSA-N
-
Cite this record
CBID:200233 http://www.chembase.cn/molecule-200233.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-[7-(2,4-dimethoxyphenyl)-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl]-3,4,5-trimethoxybenzamide
|
|
|
IUPAC Traditional name
|
N-[7-(2,4-dimethoxyphenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-3,4,5-trimethoxybenzamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
9.40606
|
H Acceptors
|
9
|
H Donor
|
1
|
LogD (pH = 5.5)
|
2.6346166
|
LogD (pH = 7.4)
|
2.6306193
|
Log P
|
2.6346679
|
Molar Refractivity
|
133.0063 cm3
|
Polarizability
|
50.09229 Å3
|
Polar Surface Area
|
118.1 Å2
|
Rotatable Bonds
|
8
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
|
Derivatives & analogs of Natural Compounds
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent