-
2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl}-N-(2-hydroxypropyl)acetamide
-
ChemBase ID:
341295
-
Molecular Formular:
C21H25FN2O3
-
Molecular Mass:
372.4332032
-
Monoisotopic Mass:
372.18492089
-
SMILES and InChIs
SMILES:
n1(c2c(c(c1C)CC(=O)NCC(O)C)C(=O)CCC2)Cc1ccc(F)cc1
Canonical SMILES:
CC(CNC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccc(cc1)F)O
InChI:
InChI=1S/C21H25FN2O3/c1-13(25)11-23-20(27)10-17-14(2)24(12-15-6-8-16(22)9-7-15)18-4-3-5-19(26)21(17)18/h6-9,13,25H,3-5,10-12H2,1-2H3,(H,23,27)
InChIKey:
OAFBPOVFDAMLQL-UHFFFAOYSA-N
-
Cite this record
CBID:341295 http://www.chembase.cn/molecule-341295.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl}-N-(2-hydroxypropyl)acetamide
|
|
|
IUPAC Traditional name
|
2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl}-N-(2-hydroxypropyl)acetamide
|
|
|
Synonyms
|
2-[1-(4-fluorobenzyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(2-hydroxypropyl)acetamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
14.861964
|
H Acceptors
|
3
|
H Donor
|
2
|
LogD (pH = 5.5)
|
2.1964695
|
LogD (pH = 7.4)
|
2.1964695
|
Log P
|
2.1964695
|
Molar Refractivity
|
102.73 cm3
|
Polarizability
|
38.561726 Å3
|
Polar Surface Area
|
71.33 Å2
|
Rotatable Bonds
|
6
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
4
|
H Donor
|
2
|
Log P
|
2.22
|
LOG S
|
-4.78
|
Polar Surface Area
|
71.33 Å2
|
Rotatable Bonds
|
6
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent