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5-(methoxymethyl)-N-({7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)furan-2-carboxamide

ChemBase ID: 410045
Molecular Formular: C24H26N6O3S
Molecular Mass: 478.56664
Monoisotopic Mass: 478.17870972
SMILES and InChIs

SMILES:
n12c(nnc1CCN(Cc1sc(nc1)c1ccccc1)CC2)CNC(=O)c1oc(cc1)COC
Canonical SMILES:
COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1cnc(s1)c1ccccc1
InChI:
InChI=1S/C24H26N6O3S/c1-32-16-18-7-8-20(33-18)23(31)25-14-22-28-27-21-9-10-29(11-12-30(21)22)15-19-13-26-24(34-19)17-5-3-2-4-6-17/h2-8,13H,9-12,14-16H2,1H3,(H,25,31)
InChIKey:
LXAMGWFSWUWLSL-UHFFFAOYSA-N

Cite this record

CBID:410045 http://www.chembase.cn/molecule-410045.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(methoxymethyl)-N-({7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)furan-2-carboxamide
IUPAC Traditional name
5-(methoxymethyl)-N-({7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)furan-2-carboxamide
Synonyms
5-(methoxymethyl)-N-({7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-furamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 24344215 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

供应商提供(Chembridge) JChem
H Acceptors H Donor
Log P 0.91  LOG S -5.0 
Polar Surface Area 98.31 Å2 Rotatable Bonds
H Donor LogD (pH = 5.5) -0.8157222 
LogD (pH = 7.4) 0.9163702  Log P 1.4665072 
Molar Refractivity 141.1827 cm3 Polarizability 49.298965 Å3
Polar Surface Area 98.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 13.719332 
H Acceptors

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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