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

1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one

ChemBase ID: 321310
Molecular Formular: C26H30ClNO4
Molecular Mass: 455.9737
Monoisotopic Mass: 455.18633613
SMILES and InChIs

SMILES:
c12c(c(cc(c2)c2cc(Cl)ccc2)OCC2OCCCC2)OCCN(C1)C(=O)CCC=C
Canonical SMILES:
C=CCCC(=O)N1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1cccc(c1)Cl
InChI:
InChI=1S/C26H30ClNO4/c1-2-3-10-25(29)28-11-13-31-26-21(17-28)14-20(19-7-6-8-22(27)15-19)16-24(26)32-18-23-9-4-5-12-30-23/h2,6-8,14-16,23H,1,3-5,9-13,17-18H2
InChIKey:
QCPYEWQKIHTNGB-UHFFFAOYSA-N

Cite this record

CBID:321310 http://www.chembase.cn/molecule-321310.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one
IUPAC Traditional name
1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one
Synonyms
7-(3-chlorophenyl)-4-(4-pentenoyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11129959 external link Add to cart
Data Source Data ID Price
ChemBridge
11129959 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) 5.0547824  LogD (pH = 7.4) 5.0547824 
Log P 5.0547824  Molar Refractivity 126.499 cm3
Polarizability 50.464363 Å3 Polar Surface Area 48.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 5.17  LOG S -6.27 
Polar Surface Area 48.0 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