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5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-ethoxy-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

ChemBase ID: 320638
Molecular Formular: C26H33N3O4S
Molecular Mass: 483.62292
Monoisotopic Mass: 483.21917755
SMILES and InChIs

SMILES:
c1(c(n(nc1)C)C)CN1c2c(SC(c3cc(c(c(c3)OC)OC)OC)CC1)cc(cc2)OCC
Canonical SMILES:
CCOc1ccc2c(c1)SC(CCN2Cc1cnn(c1C)C)c1cc(OC)c(c(c1)OC)OC
InChI:
InChI=1S/C26H33N3O4S/c1-7-33-20-8-9-21-25(14-20)34-24(10-11-29(21)16-19-15-27-28(3)17(19)2)18-12-22(30-4)26(32-6)23(13-18)31-5/h8-9,12-15,24H,7,10-11,16H2,1-6H3
InChIKey:
DXIUBOVZQCSTEV-UHFFFAOYSA-N

Cite this record

CBID:320638 http://www.chembase.cn/molecule-320638.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-ethoxy-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
IUPAC Traditional name
5-[(1,5-dimethylpyrazol-4-yl)methyl]-8-ethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
Synonyms
5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-ethoxy-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11034034 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)
H Acceptors H Donor
LogD (pH = 5.5) 4.251598  LogD (pH = 7.4) 4.25263 
Log P 4.252643  Molar Refractivity 149.7902 cm3
Polarizability 52.581562 Å3 Polar Surface Area 57.98 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.56  LOG S -6.83 
Polar Surface Area 57.98 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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