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methyl 3-(2-ethylbutyl)-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

ChemBase ID: 370655
Molecular Formular: C23H36N2O5
Molecular Mass: 420.54234
Monoisotopic Mass: 420.26242226
SMILES and InChIs

SMILES:
c12c(c(cc(=O)n1CCN(CC2)CC(CC)CC)OCC1OCCCC1)C(=O)OC
Canonical SMILES:
CCC(CN1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCC1CCCCO1)CC
InChI:
InChI=1S/C23H36N2O5/c1-4-17(5-2)15-24-10-9-19-22(23(27)28-3)20(14-21(26)25(19)12-11-24)30-16-18-8-6-7-13-29-18/h14,17-18H,4-13,15-16H2,1-3H3
InChIKey:
QMZZILMWZLIKQN-UHFFFAOYSA-N

Cite this record

CBID:370655 http://www.chembase.cn/molecule-370655.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-(2-ethylbutyl)-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-ethylbutyl)-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
Synonyms
methyl 3-(2-ethylbutyl)-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

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 18301270 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) -0.305602  LogD (pH = 7.4) 1.4550433 
Log P 2.5175753  Molar Refractivity 118.1417 cm3
Polarizability 45.322525 Å3 Polar Surface Area 68.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.8  LOG S -2.83 
Polar Surface Area 70.0 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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