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N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide

ChemBase ID: 340964
Molecular Formular: C22H33N3O4
Molecular Mass: 403.51512
Monoisotopic Mass: 403.24710655
SMILES and InChIs

SMILES:
N1(C(=O)CC(C1)C(=O)NCCN1Cc2c(OC(C1)CC)ccc(c2)OC)C(C)C
Canonical SMILES:
CCC1CN(CCNC(=O)C2CC(=O)N(C2)C(C)C)Cc2c(O1)ccc(c2)OC
InChI:
InChI=1S/C22H33N3O4/c1-5-18-14-24(12-16-10-19(28-4)6-7-20(16)29-18)9-8-23-22(27)17-11-21(26)25(13-17)15(2)3/h6-7,10,15,17-18H,5,8-9,11-14H2,1-4H3,(H,23,27)
InChIKey:
PFPIJPFVNRRVNI-UHFFFAOYSA-N

Cite this record

CBID:340964 http://www.chembase.cn/molecule-340964.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide
IUPAC Traditional name
N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1-isopropyl-5-oxopyrrolidine-3-carboxamide
Synonyms
N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-1-isopropyl-5-oxo-3-pyrrolidinecarboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13951625 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)
Acid pKa 15.511857  H Acceptors
H Donor LogD (pH = 5.5) -0.16910881 
LogD (pH = 7.4) 1.2413296  Log P 1.4081827 
Molar Refractivity 111.6587 cm3 Polarizability 43.637417 Å3
Polar Surface Area 71.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.91  LOG S -2.25 
Polar Surface Area 71.11 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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