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2-[4-(1-benzothiophen-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol

ChemBase ID: 370157
Molecular Formular: C23H28N2O2S
Molecular Mass: 396.54562
Monoisotopic Mass: 396.18714915
SMILES and InChIs

SMILES:
c1(sc2c(c1)cccc2)CN1Cc2cc(C(CN(C)C)(O)C)ccc2OCC1
Canonical SMILES:
CN(CC(c1ccc2c(c1)CN(CCO2)Cc1cc2c(s1)cccc2)(O)C)C
InChI:
InChI=1S/C23H28N2O2S/c1-23(26,16-24(2)3)19-8-9-21-18(12-19)14-25(10-11-27-21)15-20-13-17-6-4-5-7-22(17)28-20/h4-9,12-13,26H,10-11,14-16H2,1-3H3
InChIKey:
MLEOYGKUBPRSJH-UHFFFAOYSA-N

Cite this record

CBID:370157 http://www.chembase.cn/molecule-370157.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(1-benzothiophen-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol
IUPAC Traditional name
2-[4-(1-benzothiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol
Synonyms
2-[4-(1-benzothien-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-(dimethylamino)-2-propanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.937553  H Acceptors
H Donor LogD (pH = 5.5) -1.3480153 
LogD (pH = 7.4) 2.0314856  Log P 3.9100223 
Molar Refractivity 115.9751 cm3 Polarizability 46.300346 Å3
Polar Surface Area 35.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.19  LOG S -3.45 
Polar Surface Area 35.94 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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