-
2-(4-{3-[(3-ethylphenyl)carbamoyl]propanoyl}morpholin-3-yl)acetic acid
-
ChemBase ID:
321159
-
Molecular Formular:
C18H24N2O5
-
Molecular Mass:
348.39356
-
Monoisotopic Mass:
348.16852188
-
SMILES and InChIs
SMILES:
N1(C(=O)CCC(=O)Nc2cc(ccc2)CC)C(CC(=O)O)COCC1
Canonical SMILES:
CCc1cccc(c1)NC(=O)CCC(=O)N1CCOCC1CC(=O)O
InChI:
InChI=1S/C18H24N2O5/c1-2-13-4-3-5-14(10-13)19-16(21)6-7-17(22)20-8-9-25-12-15(20)11-18(23)24/h3-5,10,15H,2,6-9,11-12H2,1H3,(H,19,21)(H,23,24)
InChIKey:
NSGWCOAIKSBBAX-UHFFFAOYSA-N
-
Cite this record
CBID:321159 http://www.chembase.cn/molecule-321159.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
2-(4-{3-[(3-ethylphenyl)carbamoyl]propanoyl}morpholin-3-yl)acetic acid
|
|
|
IUPAC Traditional name
|
(4-{3-[(3-ethylphenyl)carbamoyl]propanoyl}morpholin-3-yl)acetic acid
|
|
|
Synonyms
|
(4-{4-[(3-ethylphenyl)amino]-4-oxobutanoyl}morpholin-3-yl)acetic acid
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
4.0567093
|
H Acceptors
|
5
|
H Donor
|
2
|
LogD (pH = 5.5)
|
-0.26463792
|
LogD (pH = 7.4)
|
-1.9351648
|
Log P
|
1.1904812
|
Molar Refractivity
|
92.6008 cm3
|
Polarizability
|
35.294224 Å3
|
Polar Surface Area
|
95.94 Å2
|
Rotatable Bonds
|
7
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
5
|
H Donor
|
2
|
Log P
|
2.19
|
LOG S
|
-3.61
|
Polar Surface Area
|
95.94 Å2
|
Rotatable Bonds
|
7
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent