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

(4aR,8aR)-4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-octahydro-2H-1,4-benzoxazine

ChemBase ID: 341250
Molecular Formular: C17H27N3O2
Molecular Mass: 305.41518
Monoisotopic Mass: 305.21032712
SMILES and InChIs

SMILES:
c1(C(=O)N2[C@H]3[C@H](OCC2)CCCC3)n(nc(c1)C(C)C)CC
Canonical SMILES:
CCn1nc(cc1C(=O)N1CCO[C@H]2[C@H]1CCCC2)C(C)C
InChI:
InChI=1S/C17H27N3O2/c1-4-20-15(11-13(18-20)12(2)3)17(21)19-9-10-22-16-8-6-5-7-14(16)19/h11-12,14,16H,4-10H2,1-3H3/t14-,16-/m1/s1
InChIKey:
NOJFBXBWNOOLAO-GDBMZVCRSA-N

Cite this record

CBID:341250 http://www.chembase.cn/molecule-341250.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aR,8aR)-4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-octahydro-2H-1,4-benzoxazine
IUPAC Traditional name
(4aR,8aR)-4-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-octahydro-1,4-benzoxazine
Synonyms
(4aR*,8aR*)-4-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]octahydro-2H-1,4-benzoxazine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13993218 external link Add to cart
Data Source Data ID Price
ChemBridge
13993218 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) 2.5466998  LogD (pH = 7.4) 2.5467672 
Log P 2.5467682  Molar Refractivity 97.4101 cm3
Polarizability 33.000652 Å3 Polar Surface Area 47.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.06  LOG S -2.33 
Polar Surface Area 47.36 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