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N-{1-[7-(1-benzothiophen-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-methoxypropanamide

ChemBase ID: 341447
Molecular Formular: C21H27N5O2S
Molecular Mass: 413.53638
Monoisotopic Mass: 413.18854613
SMILES and InChIs

SMILES:
n12c(nnc1CCN(Cc1sc3c(c1)cccc3)CC2)C(NC(=O)CCOC)C
Canonical SMILES:
COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1cc2c(s1)cccc2)C
InChI:
InChI=1S/C21H27N5O2S/c1-15(22-20(27)8-12-28-2)21-24-23-19-7-9-25(10-11-26(19)21)14-17-13-16-5-3-4-6-18(16)29-17/h3-6,13,15H,7-12,14H2,1-2H3,(H,22,27)
InChIKey:
UNDQUIIHOURTIB-UHFFFAOYSA-N

Cite this record

CBID:341447 http://www.chembase.cn/molecule-341447.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{1-[7-(1-benzothiophen-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-methoxypropanamide
IUPAC Traditional name
N-{1-[7-(1-benzothiophen-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-methoxypropanamide
Synonyms
N-{1-[7-(1-benzothien-2-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-methoxypropanamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 14020831 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 13.068651  H Acceptors
H Donor LogD (pH = 5.5) -1.2759039 
LogD (pH = 7.4) 0.47920087  Log P 1.5804255 
Molar Refractivity 115.3535 cm3 Polarizability 44.814976 Å3
Polar Surface Area 72.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.15  LOG S -3.63 
Polar Surface Area 72.28 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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