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

7-(1-benzothiophen-3-yl)-9-(pyridin-2-ylmethoxy)-4-(1,3-thiazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

ChemBase ID: 410325
Molecular Formular: C27H21N3O3S2
Molecular Mass: 499.60394
Monoisotopic Mass: 499.10243355
SMILES and InChIs

SMILES:
c1(c2cc3c(c(c2)OCc2ncccc2)OCCN(C(=O)c2scnc2)C3)csc2c1cccc2
Canonical SMILES:
O=C(N1CCOc2c(C1)cc(cc2OCc1ccccn1)c1csc2c1cccc2)c1scnc1
InChI:
InChI=1S/C27H21N3O3S2/c31-27(25-13-28-17-35-25)30-9-10-32-26-19(14-30)11-18(22-16-34-24-7-2-1-6-21(22)24)12-23(26)33-15-20-5-3-4-8-29-20/h1-8,11-13,16-17H,9-10,14-15H2
InChIKey:
ZVPWOOQNJPHKBI-UHFFFAOYSA-N

Cite this record

CBID:410325 http://www.chembase.cn/molecule-410325.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-(1-benzothiophen-3-yl)-9-(pyridin-2-ylmethoxy)-4-(1,3-thiazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
IUPAC Traditional name
7-(1-benzothiophen-3-yl)-9-(pyridin-2-ylmethoxy)-4-(1,3-thiazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
Synonyms
7-(1-benzothien-3-yl)-9-(2-pyridinylmethoxy)-4-(1,3-thiazol-5-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 24383445 external link Add to cart
Data Source Data ID Price
ChemBridge
24383445 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 4.403721  LogD (pH = 7.4) 4.4114985 
Log P 4.4115987  Molar Refractivity 135.9021 cm3
Polarizability 54.33369 Å3 Polar Surface Area 64.55 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.81  LOG S -6.71 
Polar Surface Area 64.55 Å2 Rotatable Bonds

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