-
N,N-dimethyl-3-[2-({[1-(thiophen-2-yl)propan-2-yl]carbamoyl}amino)phenyl]propanamide
-
ChemBase ID:
510030
-
Molecular Formular:
C19H25N3O2S
-
Molecular Mass:
359.4857
-
Monoisotopic Mass:
359.16674806
-
SMILES and InChIs
SMILES:
C(=O)(Nc1c(CCC(=O)N(C)C)cccc1)NC(Cc1sccc1)C
Canonical SMILES:
CC(Cc1cccs1)NC(=O)Nc1ccccc1CCC(=O)N(C)C
InChI:
InChI=1S/C19H25N3O2S/c1-14(13-16-8-6-12-25-16)20-19(24)21-17-9-5-4-7-15(17)10-11-18(23)22(2)3/h4-9,12,14H,10-11,13H2,1-3H3,(H2,20,21,24)
InChIKey:
JXYHNHJKGPNMJE-UHFFFAOYSA-N
-
Cite this record
CBID:510030 http://www.chembase.cn/molecule-510030.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N,N-dimethyl-3-[2-({[1-(thiophen-2-yl)propan-2-yl]carbamoyl}amino)phenyl]propanamide
|
|
|
IUPAC Traditional name
|
N,N-dimethyl-3-[2-({[1-(thiophen-2-yl)propan-2-yl]carbamoyl}amino)phenyl]propanamide
|
|
|
Synonyms
|
N,N-dimethyl-3-{2-[({[1-methyl-2-(2-thienyl)ethyl]amino}carbonyl)amino]phenyl}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
|
13.267665
|
H Acceptors
|
2
|
H Donor
|
2
|
LogD (pH = 5.5)
|
3.1664038
|
LogD (pH = 7.4)
|
3.1664033
|
Log P
|
3.166404
|
Molar Refractivity
|
102.8053 cm3
|
Polarizability
|
38.68857 Å3
|
Polar Surface Area
|
61.44 Å2
|
Rotatable Bonds
|
7
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
2
|
H Donor
|
2
|
Log P
|
2.58
|
LOG S
|
-4.02
|
Polar Surface Area
|
61.44 Å2
|
Rotatable Bonds
|
7
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent