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methyl 1-{[4-(2-acetylbenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidine-4-carboxylate

ChemBase ID: 341736
Molecular Formular: C26H30N2O5
Molecular Mass: 450.5268
Monoisotopic Mass: 450.21547207
SMILES and InChIs

SMILES:
C(=O)(N1Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1)c1c(C(=O)C)cccc1
Canonical SMILES:
COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccccc1C(=O)C
InChI:
InChI=1S/C26H30N2O5/c1-18(29)22-5-3-4-6-23(22)25(30)28-13-14-33-24-8-7-19(15-21(24)17-28)16-27-11-9-20(10-12-27)26(31)32-2/h3-8,15,20H,9-14,16-17H2,1-2H3
InChIKey:
RCWFFSXHCGTQKR-UHFFFAOYSA-N

Cite this record

CBID:341736 http://www.chembase.cn/molecule-341736.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 1-{[4-(2-acetylbenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidine-4-carboxylate
IUPAC Traditional name
methyl 1-{[4-(2-acetylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperidine-4-carboxylate
Synonyms
methyl 1-{[4-(2-acetylbenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-4-piperidinecarboxylate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 14061111 external link Add to cart
Data Source Data ID Price
ChemBridge
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.478256  H Acceptors
H Donor LogD (pH = 5.5) 0.09822184 
LogD (pH = 7.4) 1.8311924  Log P 2.3845642 
Molar Refractivity 126.1331 cm3 Polarizability 48.258488 Å3
Polar Surface Area 76.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.4  LOG S -3.55 
Polar Surface Area 76.15 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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