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

ChemBase ID: 323147
Molecular Formular: C28H36N2O4
Molecular Mass: 464.59644
Monoisotopic Mass: 464.26750764
SMILES and InChIs

SMILES:
N1(C(=O)c2ccc(cc2)CC(C)C)Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
Canonical SMILES:
COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccc(cc1)CC(C)C
InChI:
InChI=1S/C28H36N2O4/c1-20(2)16-21-4-7-23(8-5-21)27(31)30-14-15-34-26-9-6-22(17-25(26)19-30)18-29-12-10-24(11-13-29)28(32)33-3/h4-9,17,20,24H,10-16,18-19H2,1-3H3
InChIKey:
QXAZPTHGHDXWDM-UHFFFAOYSA-N

Cite this record

CBID:323147 http://www.chembase.cn/molecule-323147.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 1-({4-[4-(2-methylpropyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
IUPAC Traditional name
methyl 1-({4-[4-(2-methylpropyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
Synonyms
methyl 1-{[4-(4-isobutylbenzoyl)-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 11389935 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) 2.2301521  LogD (pH = 7.4) 3.9631226 
Log P 4.5164943  Molar Refractivity 134.5221 cm3
Polarizability 51.800995 Å3 Polar Surface Area 59.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.64  LOG S -5.19 
Polar Surface Area 59.08 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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