-
2-oxo-4-propyl-2H-chromen-7-yl 3-{[(benzyloxy)carbonyl]amino}propanoate
-
ChemBase ID:
195645
-
Molecular Formular:
C23H23NO6
-
Molecular Mass:
409.43182
-
Monoisotopic Mass:
409.15253746
-
SMILES and InChIs
SMILES:
c12oc(=O)cc(c1ccc(c2)OC(=O)CCNC(=O)OCc1ccccc1)CCC
Canonical SMILES:
CCCc1cc(=O)oc2c1ccc(c2)OC(=O)CCNC(=O)OCc1ccccc1
InChI:
InChI=1S/C23H23NO6/c1-2-6-17-13-22(26)30-20-14-18(9-10-19(17)20)29-21(25)11-12-24-23(27)28-15-16-7-4-3-5-8-16/h3-5,7-10,13-14H,2,6,11-12,15H2,1H3,(H,24,27)
InChIKey:
OBUCPHSHCQJGSW-UHFFFAOYSA-N
-
Cite this record
CBID:195645 http://www.chembase.cn/molecule-195645.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
2-oxo-4-propyl-2H-chromen-7-yl 3-{[(benzyloxy)carbonyl]amino}propanoate
|
|
|
IUPAC Traditional name
|
2-oxo-4-propylchromen-7-yl 3-{[(benzyloxy)carbonyl]amino}propanoate
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
14.395144
|
H Acceptors
|
3
|
H Donor
|
1
|
LogD (pH = 5.5)
|
4.0546465
|
LogD (pH = 7.4)
|
4.054646
|
Log P
|
4.0546465
|
Molar Refractivity
|
109.9041 cm3
|
Polarizability
|
42.68397 Å3
|
Polar Surface Area
|
90.93 Å2
|
Rotatable Bonds
|
10
|
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