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N-[2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-3-(2-ethyl-1H-imidazol-1-yl)propanamide

ChemBase ID: 340130
Molecular Formular: C23H34N4O2
Molecular Mass: 398.54166
Monoisotopic Mass: 398.26817635
SMILES and InChIs

SMILES:
n1(c(ncc1)CC)CCC(=O)NCCN1Cc2c(OC(C1)CCCC)cccc2
Canonical SMILES:
CCCCC1CN(CCNC(=O)CCn2ccnc2CC)Cc2c(O1)cccc2
InChI:
InChI=1S/C23H34N4O2/c1-3-5-9-20-18-26(17-19-8-6-7-10-21(19)29-20)15-12-25-23(28)11-14-27-16-13-24-22(27)4-2/h6-8,10,13,16,20H,3-5,9,11-12,14-15,17-18H2,1-2H3,(H,25,28)
InChIKey:
JQKWYRLDBPQLSM-UHFFFAOYSA-N

Cite this record

CBID:340130 http://www.chembase.cn/molecule-340130.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-3-(2-ethyl-1H-imidazol-1-yl)propanamide
IUPAC Traditional name
N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide
Synonyms
N-[2-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-3-(2-ethyl-1H-imidazol-1-yl)propanamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 15.758827  H Acceptors
H Donor LogD (pH = 5.5) 0.2993336 
LogD (pH = 7.4) 2.7300022  Log P 3.275938 
Molar Refractivity 115.7507 cm3 Polarizability 45.119843 Å3
Polar Surface Area 59.39 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.34  LOG S -4.86 
Polar Surface Area 59.39 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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