-
N-[(8-{[3-(2-hydroxyethoxy)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
-
ChemBase ID:
370128
-
Molecular Formular:
C23H31N3O4S
-
Molecular Mass:
445.57494
-
Monoisotopic Mass:
445.20352749
-
SMILES and InChIs
SMILES:
c1(nc(sc1)C)C(=O)NCC1OC2(CCN(Cc3cc(OCCO)ccc3)CC2)CC1
Canonical SMILES:
OCCOc1cccc(c1)CN1CCC2(CC1)CCC(O2)CNC(=O)c1csc(n1)C
InChI:
InChI=1S/C23H31N3O4S/c1-17-25-21(16-31-17)22(28)24-14-20-5-6-23(30-20)7-9-26(10-8-23)15-18-3-2-4-19(13-18)29-12-11-27/h2-4,13,16,20,27H,5-12,14-15H2,1H3,(H,24,28)
InChIKey:
JLBAFJTVMLMLDP-UHFFFAOYSA-N
-
Cite this record
CBID:370128 http://www.chembase.cn/molecule-370128.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-[(8-{[3-(2-hydroxyethoxy)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
|
|
|
IUPAC Traditional name
|
N-[(8-{[3-(2-hydroxyethoxy)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
|
|
|
Synonyms
|
N-({8-[3-(2-hydroxyethoxy)benzyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)-2-methyl-1,3-thiazole-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
|
14.490614
|
H Acceptors
|
6
|
H Donor
|
2
|
LogD (pH = 5.5)
|
-1.4214084
|
LogD (pH = 7.4)
|
0.328319
|
Log P
|
1.4611337
|
Molar Refractivity
|
120.2737 cm3
|
Polarizability
|
46.492085 Å3
|
Polar Surface Area
|
83.92 Å2
|
Rotatable Bonds
|
8
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
6
|
H Donor
|
2
|
Log P
|
2.3
|
LOG S
|
-5.0
|
Polar Surface Area
|
83.92 Å2
|
Rotatable Bonds
|
8
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent