-
2-{5-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid
-
ChemBase ID:
321007
-
Molecular Formular:
C16H17N5O5
-
Molecular Mass:
359.33668
-
Monoisotopic Mass:
359.12296867
-
SMILES and InChIs
SMILES:
c1(n(nc(n1)Cc1c(OC)cccc1)CC(=O)O)CN1C(=O)NC(=O)C1
Canonical SMILES:
COc1ccccc1Cc1nn(c(n1)CN1CC(=O)NC1=O)CC(=O)O
InChI:
InChI=1S/C16H17N5O5/c1-26-11-5-3-2-4-10(11)6-12-17-13(21(19-12)9-15(23)24)7-20-8-14(22)18-16(20)25/h2-5H,6-9H2,1H3,(H,23,24)(H,18,22,25)
InChIKey:
ABCXOTSXMJMUPI-UHFFFAOYSA-N
-
Cite this record
CBID:321007 http://www.chembase.cn/molecule-321007.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
2-{5-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid
|
|
|
IUPAC Traditional name
|
{5-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl}acetic acid
|
|
|
Synonyms
|
[5-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-(2-methoxybenzyl)-1H-1,2,4-triazol-1-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
|
3.259816
|
H Acceptors
|
7
|
H Donor
|
2
|
LogD (pH = 5.5)
|
-2.041402
|
LogD (pH = 7.4)
|
-3.2989426
|
Log P
|
0.18789515
|
Molar Refractivity
|
99.854 cm3
|
Polarizability
|
33.56333 Å3
|
Polar Surface Area
|
126.65 Å2
|
Rotatable Bonds
|
7
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
7
|
H Donor
|
2
|
Log P
|
-0.09
|
LOG S
|
-3.05
|
Polar Surface Area
|
126.65 Å2
|
Rotatable Bonds
|
7
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent