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2-(2,5-dioxoimidazolidin-1-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide

ChemBase ID: 322420
Molecular Formular: C13H18N6O3
Molecular Mass: 306.32042
Monoisotopic Mass: 306.14403847
SMILES and InChIs

SMILES:
N1(C(=O)NCC1=O)CC(=O)NCc1n2c(nn1)CCCCC2
Canonical SMILES:
O=C(CN1C(=O)CNC1=O)NCc1nnc2n1CCCCC2
InChI:
InChI=1S/C13H18N6O3/c20-11(8-19-12(21)7-15-13(19)22)14-6-10-17-16-9-4-2-1-3-5-18(9)10/h1-8H2,(H,14,20)(H,15,22)
InChIKey:
JZRRELYITBWGLV-UHFFFAOYSA-N

Cite this record

CBID:322420 http://www.chembase.cn/molecule-322420.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,5-dioxoimidazolidin-1-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide
IUPAC Traditional name
2-(2,5-dioxoimidazolidin-1-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide
Synonyms
2-(2,5-dioxo-1-imidazolidinyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11287847 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 11.500024  H Acceptors
H Donor LogD (pH = 5.5) -2.150612 
LogD (pH = 7.4) -2.1502674  Log P -2.1502287 
Molar Refractivity 77.2916 cm3 Polarizability 28.70962 Å3
Polar Surface Area 109.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -1.54  LOG S -1.43 
Polar Surface Area 109.22 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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