-
6-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]hexanoic acid
-
ChemBase ID:
200341
-
Molecular Formular:
C20H25NO6
-
Molecular Mass:
375.4156
-
Monoisotopic Mass:
375.16818753
-
SMILES and InChIs
SMILES:
c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)NCCCCCC(=O)O
Canonical SMILES:
O=C(CCc1c(=O)oc2c(c1C)ccc(c2C)O)NCCCCCC(=O)O
InChI:
InChI=1S/C20H25NO6/c1-12-14-7-9-16(22)13(2)19(14)27-20(26)15(12)8-10-17(23)21-11-5-3-4-6-18(24)25/h7,9,22H,3-6,8,10-11H2,1-2H3,(H,21,23)(H,24,25)
InChIKey:
RQFNAYWPMHJGMI-UHFFFAOYSA-N
-
Cite this record
CBID:200341 http://www.chembase.cn/molecule-200341.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
6-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]hexanoic acid
|
|
|
IUPAC Traditional name
|
6-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]hexanoic acid
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
4.471794
|
H Acceptors
|
5
|
H Donor
|
3
|
LogD (pH = 5.5)
|
1.5000865
|
LogD (pH = 7.4)
|
-0.3255819
|
Log P
|
2.5665843
|
Molar Refractivity
|
99.5371 cm3
|
Polarizability
|
38.259907 Å3
|
Polar Surface Area
|
112.93 Å2
|
Rotatable Bonds
|
9
|
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