-
(4E)-N-{4H,5H,6H,7H,8H-cyclohepta[d][1,3]thiazol-2-yl}-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide
-
ChemBase ID:
224721
-
Molecular Formular:
C25H30N2O5S
-
Molecular Mass:
470.5811
-
Monoisotopic Mass:
470.18754307
-
SMILES and InChIs
SMILES:
c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1nc3c(s1)CCCCC3)\C)OC)C)COC2=O
Canonical SMILES:
COc1c(C/C=C(/CCC(=O)Nc2nc3c(s2)CCCCC3)\C)c(O)c2c(c1C)COC2=O
InChI:
InChI=1S/C25H30N2O5S/c1-14(10-12-20(28)27-25-26-18-7-5-4-6-8-19(18)33-25)9-11-16-22(29)21-17(13-32-24(21)30)15(2)23(16)31-3/h9,29H,4-8,10-13H2,1-3H3,(H,26,27,28)/b14-9+
InChIKey:
JYRKBSADYAJWGQ-NTEUORMPSA-N
-
Cite this record
CBID:224721 http://www.chembase.cn/molecule-224721.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(4E)-N-{4H,5H,6H,7H,8H-cyclohepta[d][1,3]thiazol-2-yl}-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide
|
|
|
IUPAC Traditional name
|
(4E)-N-{4H,5H,6H,7H,8H-cyclohepta[d][1,3]thiazol-2-yl}-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
9.725959
|
H Acceptors
|
5
|
H Donor
|
2
|
LogD (pH = 5.5)
|
6.2080927
|
LogD (pH = 7.4)
|
6.206097
|
Log P
|
6.2081203
|
Molar Refractivity
|
129.7899 cm3
|
Polarizability
|
48.488525 Å3
|
Polar Surface Area
|
97.75 Å2
|
Rotatable Bonds
|
7
|
Lipinski's Rule of Five
|
false
|
PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
|
Derivatives & analogs of Natural Compounds
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent