-
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[1-(pyridin-4-yl)propan-2-yl]propanamide
-
ChemBase ID:
370688
-
Molecular Formular:
C19H22N2O3S
-
Molecular Mass:
358.45458
-
Monoisotopic Mass:
358.13511357
-
SMILES and InChIs
SMILES:
c12cc(SCCC(=O)NC(Cc3ccncc3)C)ccc1OCCO2
Canonical SMILES:
CC(Cc1ccncc1)NC(=O)CCSc1ccc2c(c1)OCCO2
InChI:
InChI=1S/C19H22N2O3S/c1-14(12-15-4-7-20-8-5-15)21-19(22)6-11-25-16-2-3-17-18(13-16)24-10-9-23-17/h2-5,7-8,13-14H,6,9-12H2,1H3,(H,21,22)
InChIKey:
CQTGLPWJNBRRHS-UHFFFAOYSA-N
-
Cite this record
CBID:370688 http://www.chembase.cn/molecule-370688.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[1-(pyridin-4-yl)propan-2-yl]propanamide
|
|
|
IUPAC Traditional name
|
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[1-(pyridin-4-yl)propan-2-yl]propanamide
|
|
|
Synonyms
|
3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-(1-methyl-2-pyridin-4-ylethyl)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
|
14.969068
|
H Acceptors
|
4
|
H Donor
|
1
|
LogD (pH = 5.5)
|
2.2383785
|
LogD (pH = 7.4)
|
2.3528492
|
Log P
|
2.354584
|
Molar Refractivity
|
98.9559 cm3
|
Polarizability
|
38.63159 Å3
|
Polar Surface Area
|
60.45 Å2
|
Rotatable Bonds
|
7
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
4
|
H Donor
|
1
|
Log P
|
2.47
|
LOG S
|
-2.63
|
Polar Surface Area
|
60.45 Å2
|
Rotatable Bonds
|
7
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent