-
2-(2-phenylethyl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1,3-benzoxazole-5-carboxamide
-
ChemBase ID:
321234
-
Molecular Formular:
C25H21N5O2
-
Molecular Mass:
423.46654
-
Monoisotopic Mass:
423.16952494
-
SMILES and InChIs
SMILES:
n1c(oc2c1cc(C(=O)NCc1ccc(n3ncnc3)cc1)cc2)CCc1ccccc1
Canonical SMILES:
O=C(c1ccc2c(c1)nc(o2)CCc1ccccc1)NCc1ccc(cc1)n1cncn1
InChI:
InChI=1S/C25H21N5O2/c31-25(27-15-19-6-10-21(11-7-19)30-17-26-16-28-30)20-9-12-23-22(14-20)29-24(32-23)13-8-18-4-2-1-3-5-18/h1-7,9-12,14,16-17H,8,13,15H2,(H,27,31)
InChIKey:
ACDGDIPGCBUPAR-UHFFFAOYSA-N
-
Cite this record
CBID:321234 http://www.chembase.cn/molecule-321234.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
2-(2-phenylethyl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1,3-benzoxazole-5-carboxamide
|
|
|
IUPAC Traditional name
|
2-(2-phenylethyl)-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}-1,3-benzoxazole-5-carboxamide
|
|
|
Synonyms
|
2-(2-phenylethyl)-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]-1,3-benzoxazole-5-carboxamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
14.512131
|
H Acceptors
|
4
|
H Donor
|
1
|
LogD (pH = 5.5)
|
3.9198275
|
LogD (pH = 7.4)
|
3.9199257
|
Log P
|
3.919927
|
Molar Refractivity
|
122.6102 cm3
|
Polarizability
|
47.41782 Å3
|
Polar Surface Area
|
85.84 Å2
|
Rotatable Bonds
|
7
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
6
|
H Donor
|
1
|
Log P
|
4.43
|
LOG S
|
-6.87
|
Polar Surface Area
|
85.84 Å2
|
Rotatable Bonds
|
7
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent