-
3-(2H-1,3-benzodioxol-5-yl)-N-{[5-chloro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
-
ChemBase ID:
470748
-
Molecular Formular:
C23H20ClN3O4
-
Molecular Mass:
437.8756
-
Monoisotopic Mass:
437.11423382
-
SMILES and InChIs
SMILES:
c12c(c3nccnc3)cc(cc1CC(O2)CNC(=O)CCc1cc2c(OCO2)cc1)Cl
Canonical SMILES:
O=C(CCc1ccc2c(c1)OCO2)NCC1Cc2c(O1)c(cc(c2)Cl)c1cnccn1
InChI:
InChI=1S/C23H20ClN3O4/c24-16-8-15-9-17(31-23(15)18(10-16)19-12-25-5-6-26-19)11-27-22(28)4-2-14-1-3-20-21(7-14)30-13-29-20/h1,3,5-8,10,12,17H,2,4,9,11,13H2,(H,27,28)
InChIKey:
WHYDGWWQUMYCDH-UHFFFAOYSA-N
-
Cite this record
CBID:470748 http://www.chembase.cn/molecule-470748.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
3-(2H-1,3-benzodioxol-5-yl)-N-{[5-chloro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
|
|
|
IUPAC Traditional name
|
3-(2H-1,3-benzodioxol-5-yl)-N-{[5-chloro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
|
|
|
Synonyms
|
3-(1,3-benzodioxol-5-yl)-N-{[5-chloro-7-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
14.3848915
|
H Acceptors
|
6
|
H Donor
|
1
|
LogD (pH = 5.5)
|
3.0410075
|
LogD (pH = 7.4)
|
3.0410104
|
Log P
|
3.0410104
|
Molar Refractivity
|
113.2396 cm3
|
Polarizability
|
45.61921 Å3
|
Polar Surface Area
|
82.57 Å2
|
Rotatable Bonds
|
6
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
6
|
H Donor
|
1
|
Log P
|
3.38
|
LOG S
|
-5.13
|
Polar Surface Area
|
82.57 Å2
|
Rotatable Bonds
|
6
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent