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1-(5-methyl-2H-1,2,3-triazole-4-carbonyl)-4-(oxan-4-yl)-1,4-diazepan-6-ol

ChemBase ID: 340072
Molecular Formular: C14H23N5O3
Molecular Mass: 309.36412
Monoisotopic Mass: 309.18008962
SMILES and InChIs

SMILES:
c1(C(=O)N2CC(CN(CC2)C2CCOCC2)O)n[nH]nc1C
Canonical SMILES:
OC1CN(CCN(C1)C(=O)c1n[nH]nc1C)C1CCOCC1
InChI:
InChI=1S/C14H23N5O3/c1-10-13(16-17-15-10)14(21)19-5-4-18(8-12(20)9-19)11-2-6-22-7-3-11/h11-12,20H,2-9H2,1H3,(H,15,16,17)
InChIKey:
UJTHYYRRFHIRMO-UHFFFAOYSA-N

Cite this record

CBID:340072 http://www.chembase.cn/molecule-340072.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(5-methyl-2H-1,2,3-triazole-4-carbonyl)-4-(oxan-4-yl)-1,4-diazepan-6-ol
IUPAC Traditional name
1-(5-methyl-2H-1,2,3-triazole-4-carbonyl)-4-(oxan-4-yl)-1,4-diazepan-6-ol
Synonyms
1-[(5-methyl-2H-1,2,3-triazol-4-yl)carbonyl]-4-(tetrahydro-2H-pyran-4-yl)-1,4-diazepan-6-ol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13821406 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 9.3551445  H Acceptors
H Donor LogD (pH = 5.5) -3.934234 
LogD (pH = 7.4) -2.1796892  Log P -1.7028713 
Molar Refractivity 82.2534 cm3 Polarizability 30.745806 Å3
Polar Surface Area 94.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.45  LOG S -2.38 
Polar Surface Area 94.58 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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