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N-[1-(7-{[5-(4-chlorophenyl)furan-2-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-methylbutyl]-2-methoxyacetamide

ChemBase ID: 321363
Molecular Formular: C25H32ClN5O3
Molecular Mass: 486.00628
Monoisotopic Mass: 485.21936759
SMILES and InChIs

SMILES:
c1(n2c(nn1)CCN(Cc1oc(cc1)c1ccc(cc1)Cl)CC2)C(NC(=O)COC)CC(C)C
Canonical SMILES:
COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(o1)c1ccc(cc1)Cl)CC(C)C
InChI:
InChI=1S/C25H32ClN5O3/c1-17(2)14-21(27-24(32)16-33-3)25-29-28-23-10-11-30(12-13-31(23)25)15-20-8-9-22(34-20)18-4-6-19(26)7-5-18/h4-9,17,21H,10-16H2,1-3H3,(H,27,32)
InChIKey:
MTSXHBVVRJOOHV-UHFFFAOYSA-N

Cite this record

CBID:321363 http://www.chembase.cn/molecule-321363.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[1-(7-{[5-(4-chlorophenyl)furan-2-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-methylbutyl]-2-methoxyacetamide
IUPAC Traditional name
N-[1-(7-{[5-(4-chlorophenyl)furan-2-yl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-methylbutyl]-2-methoxyacetamide
Synonyms
N-[1-(7-{[5-(4-chlorophenyl)-2-furyl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-methylbutyl]-2-methoxyacetamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11139469 external link Add to cart
Data Source Data ID Price
ChemBridge
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.338335  H Acceptors
H Donor LogD (pH = 5.5) 0.3473801 
LogD (pH = 7.4) 2.1122823  Log P 2.8205764 
Molar Refractivity 133.4129 cm3 Polarizability 52.01837 Å3
Polar Surface Area 85.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.04  LOG S -4.98 
Polar Surface Area 85.42 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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