Home > Compound List > Compound details
 molecular structure
click picture or here to close

N-({8-[(4-ethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide

ChemBase ID: 320230
Molecular Formular: C23H31N3O2S
Molecular Mass: 413.57614
Monoisotopic Mass: 413.21369825
SMILES and InChIs

SMILES:
c1(nc(sc1)C)C(=O)NCC1OC2(CCN(Cc3ccc(cc3)CC)CC2)CC1
Canonical SMILES:
CCc1ccc(cc1)CN1CCC2(CC1)CCC(O2)CNC(=O)c1csc(n1)C
InChI:
InChI=1S/C23H31N3O2S/c1-3-18-4-6-19(7-5-18)15-26-12-10-23(11-13-26)9-8-20(28-23)14-24-22(27)21-16-29-17(2)25-21/h4-7,16,20H,3,8-15H2,1-2H3,(H,24,27)
InChIKey:
VTUMSDSDKJELBR-UHFFFAOYSA-N

Cite this record

CBID:320230 http://www.chembase.cn/molecule-320230.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-({8-[(4-ethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide
IUPAC Traditional name
N-({8-[(4-ethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide
Synonyms
N-{[8-(4-ethylbenzyl)-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
Data Source Data ID
ChemBridge 10979563 external link Add to cart
Data Source Data ID Price
ChemBridge
10979563 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
LogD (pH = 5.5) 0.30374268  LogD (pH = 7.4) 2.0320406 
Log P 3.266897  Molar Refractivity 117.1604 cm3
Polarizability 45.0845 Å3 Polar Surface Area 54.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 14.612432  H Acceptors
H Donor
Log P 4.28  LOG S -6.11 
Polar Surface Area 54.46 Å2 Rotatable Bonds
H Acceptors H Donor

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle