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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
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ChemBase ID:
320638
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Molecular Formular:
C26H33N3O4S
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Molecular Mass:
483.62292
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Monoisotopic Mass:
483.21917755
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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
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Cite this record
CBID:320638 http://www.chembase.cn/molecule-320638.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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5-[(1,5-dimethylpyrazol-4-yl)methyl]-8-ethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
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Synonyms
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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
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
H Acceptors
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6
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H Donor
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0
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LogD (pH = 5.5)
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4.251598
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LogD (pH = 7.4)
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4.25263
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Log P
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4.252643
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Molar Refractivity
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149.7902 cm3
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Polarizability
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52.581562 Å3
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Polar Surface Area
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57.98 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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0
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Log P
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4.56
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LOG S
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-6.83
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Polar Surface Area
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57.98 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent