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7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-[5-(methoxymethyl)furan-2-carbonyl]-9-(oxolan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

ChemBase ID: 510095
Molecular Formular: C27H26ClF3N2O6
Molecular Mass: 566.9533496
Monoisotopic Mass: 566.1431489
SMILES and InChIs

SMILES:
N1(C(=O)c2oc(cc2)COC)Cc2c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OCC2OCCC2)OCC1
Canonical SMILES:
COCc1ccc(o1)C(=O)N1CCOc2c(C1)cc(cc2OCC1CCCO1)c1ncc(cc1Cl)C(F)(F)F
InChI:
InChI=1S/C27H26ClF3N2O6/c1-35-14-20-4-5-22(39-20)26(34)33-6-8-37-25-17(13-33)9-16(10-23(25)38-15-19-3-2-7-36-19)24-21(28)11-18(12-32-24)27(29,30)31/h4-5,9-12,19H,2-3,6-8,13-15H2,1H3
InChIKey:
ZWEAPOMZHHMHCF-UHFFFAOYSA-N

Cite this record

CBID:510095 http://www.chembase.cn/molecule-510095.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-[5-(methoxymethyl)furan-2-carbonyl]-9-(oxolan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
IUPAC Traditional name
7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-[5-(methoxymethyl)furan-2-carbonyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
Synonyms
7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[5-(methoxymethyl)-2-furoyl]-9-(tetrahydro-2-furanylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 40470447 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)
H Acceptors H Donor
LogD (pH = 5.5) 4.0806465  LogD (pH = 7.4) 4.0807524 
Log P 4.080754  Molar Refractivity 135.9758 cm3
Polarizability 52.438457 Å3 Polar Surface Area 83.26 Å2
Rotatable Bonds Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 4.39  LOG S -6.23 
Polar Surface Area 83.26 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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