-
6-(2H-1,3-benzodioxol-5-yl)-N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]pyridine-3-carboxamide
-
ChemBase ID:
460232
-
Molecular Formular:
C21H21N3O4
-
Molecular Mass:
379.40914
-
Monoisotopic Mass:
379.15320617
-
SMILES and InChIs
SMILES:
n1oc(c(c1C)CCCNC(=O)c1cnc(c2cc3c(OCO3)cc2)cc1)C
Canonical SMILES:
O=C(c1ccc(nc1)c1ccc2c(c1)OCO2)NCCCc1c(C)noc1C
InChI:
InChI=1S/C21H21N3O4/c1-13-17(14(2)28-24-13)4-3-9-22-21(25)16-5-7-18(23-11-16)15-6-8-19-20(10-15)27-12-26-19/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,22,25)
InChIKey:
CXQYQNRLZQMOKJ-UHFFFAOYSA-N
-
Cite this record
CBID:460232 http://www.chembase.cn/molecule-460232.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
6-(2H-1,3-benzodioxol-5-yl)-N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]pyridine-3-carboxamide
|
|
|
IUPAC Traditional name
|
6-(2H-1,3-benzodioxol-5-yl)-N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]pyridine-3-carboxamide
|
|
|
Synonyms
|
6-(1,3-benzodioxol-5-yl)-N-[3-(3,5-dimethylisoxazol-4-yl)propyl]nicotinamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
13.971514
|
H Acceptors
|
5
|
H Donor
|
1
|
LogD (pH = 5.5)
|
2.6379466
|
LogD (pH = 7.4)
|
2.6393607
|
Log P
|
2.6393788
|
Molar Refractivity
|
103.5591 cm3
|
Polarizability
|
40.303585 Å3
|
Polar Surface Area
|
86.48 Å2
|
Rotatable Bonds
|
6
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
6
|
H Donor
|
1
|
Log P
|
3.06
|
LOG S
|
-4.58
|
Polar Surface Area
|
86.48 Å2
|
Rotatable Bonds
|
6
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent