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methyl 3-{[2-(furan-2-yl)phenyl]methyl}-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

ChemBase ID: 470488
Molecular Formular: C28H32N2O6
Molecular Mass: 492.56348
Monoisotopic Mass: 492.22603675
SMILES and InChIs

SMILES:
c12c(c(cc(=O)n1CCN(Cc1c(c3occc3)cccc1)CC2)OCC1OCCCC1)C(=O)OC
Canonical SMILES:
COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)Cc1ccccc1c1ccco1
InChI:
InChI=1S/C28H32N2O6/c1-33-28(32)27-23-11-12-29(18-20-7-2-3-9-22(20)24-10-6-16-35-24)13-14-30(23)26(31)17-25(27)36-19-21-8-4-5-15-34-21/h2-3,6-7,9-10,16-17,21H,4-5,8,11-15,18-19H2,1H3
InChIKey:
ROSDMVNBQYUMHR-UHFFFAOYSA-N

Cite this record

CBID:470488 http://www.chembase.cn/molecule-470488.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-{[2-(furan-2-yl)phenyl]methyl}-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
IUPAC Traditional name
methyl 3-{[2-(furan-2-yl)phenyl]methyl}-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
Synonyms
methyl 3-[2-(2-furyl)benzyl]-7-oxo-9-(tetrahydro-2H-pyran-2-ylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 33962440 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) 0.44716612  LogD (pH = 7.4) 2.19695 
Log P 2.8160799  Molar Refractivity 137.3352 cm3
Polarizability 53.50533 Å3 Polar Surface Area 81.45 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.01  LOG S -4.02 
Polar Surface Area 83.14 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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