-
N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
-
ChemBase ID:
340505
-
Molecular Formular:
C18H29N5O3
-
Molecular Mass:
363.45456
-
Monoisotopic Mass:
363.22703981
-
SMILES and InChIs
SMILES:
c1(nnn(c1)CCN1CCOCC1)C(=O)NC(C(O)(CC=C)CC=C)C
Canonical SMILES:
C=CCC(C(NC(=O)c1nnn(c1)CCN1CCOCC1)C)(CC=C)O
InChI:
InChI=1S/C18H29N5O3/c1-4-6-18(25,7-5-2)15(3)19-17(24)16-14-23(21-20-16)9-8-22-10-12-26-13-11-22/h4-5,14-15,25H,1-2,6-13H2,3H3,(H,19,24)
InChIKey:
IBCMHAYDHKRVCM-UHFFFAOYSA-N
-
Cite this record
CBID:340505 http://www.chembase.cn/molecule-340505.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
|
|
|
IUPAC Traditional name
|
N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-1-[2-(morpholin-4-yl)ethyl]-1,2,3-triazole-4-carboxamide
|
|
|
Synonyms
|
N-(2-allyl-2-hydroxy-1-methyl-4-penten-1-yl)-1-[2-(4-morpholinyl)ethyl]-1H-1,2,3-triazole-4-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
|
11.805446
|
H Acceptors
|
6
|
H Donor
|
2
|
LogD (pH = 5.5)
|
0.08652572
|
LogD (pH = 7.4)
|
0.9896466
|
Log P
|
1.0303717
|
Molar Refractivity
|
112.1214 cm3
|
Polarizability
|
38.302517 Å3
|
Polar Surface Area
|
92.51 Å2
|
Rotatable Bonds
|
10
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
7
|
H Donor
|
2
|
Log P
|
0.44
|
LOG S
|
-2.29
|
Polar Surface Area
|
92.51 Å2
|
Rotatable Bonds
|
10
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent