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164251602 molecular structure
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N-{2-[4-(2-methoxyphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl}thiophene-2-carboxamide

ChemBase ID: 195692
Molecular Formular: C22H29NO3S
Molecular Mass: 387.53556
Monoisotopic Mass: 387.18681479
SMILES and InChIs

SMILES:
C1(c2c(OC)cccc2)(CC(OCC1)C(C)C)CCNC(=O)c1sccc1
Canonical SMILES:
COc1ccccc1C1(CCNC(=O)c2cccs2)CCOC(C1)C(C)C
InChI:
InChI=1S/C22H29NO3S/c1-16(2)19-15-22(11-13-26-19,17-7-4-5-8-18(17)25-3)10-12-23-21(24)20-9-6-14-27-20/h4-9,14,16,19H,10-13,15H2,1-3H3,(H,23,24)
InChIKey:
BBCRVOCQADCCJZ-UHFFFAOYSA-N

Cite this record

CBID:195692 http://www.chembase.cn/molecule-195692.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{2-[4-(2-methoxyphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl}thiophene-2-carboxamide
IUPAC Traditional name
N-{2-[2-isopropyl-4-(2-methoxyphenyl)oxan-4-yl]ethyl}thiophene-2-carboxamide
PubChem SID
164251602
PubChem CID
4313247

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4313247 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.160152  H Acceptors
H Donor LogD (pH = 5.5) 4.3290954 
LogD (pH = 7.4) 4.3290954  Log P 4.3290954 
Molar Refractivity 109.3422 cm3 Polarizability 42.31788 Å3
Polar Surface Area 47.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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