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7-(3,6-dimethylpyrazin-2-yl)-4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

ChemBase ID: 510235
Molecular Formular: C21H26N4O3
Molecular Mass: 382.45614
Monoisotopic Mass: 382.20049071
SMILES and InChIs

SMILES:
c12c(c(cc(c3nc(cnc3C)C)c1)O)OCCN(C2)CC1ON=C(C1)CC
Canonical SMILES:
CCC1=NOC(C1)CN1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C
InChI:
InChI=1S/C21H26N4O3/c1-4-17-9-18(28-24-17)12-25-5-6-27-21-16(11-25)7-15(8-19(21)26)20-14(3)22-10-13(2)23-20/h7-8,10,18,26H,4-6,9,11-12H2,1-3H3
InChIKey:
DEUOXKAMVBMZOA-UHFFFAOYSA-N

Cite this record

CBID:510235 http://www.chembase.cn/molecule-510235.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-(3,6-dimethylpyrazin-2-yl)-4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
IUPAC Traditional name
7-(3,6-dimethylpyrazin-2-yl)-4-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
Synonyms
7-(3,6-dimethylpyrazin-2-yl)-4-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 40495487 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 9.409581  H Acceptors
H Donor LogD (pH = 5.5) 0.9570553 
LogD (pH = 7.4) 2.0830317  Log P 2.1631923 
Molar Refractivity 105.6764 cm3 Polarizability 42.352764 Å3
Polar Surface Area 80.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.54  LOG S -4.16 
Polar Surface Area 80.07 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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