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4-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

ChemBase ID: 410135
Molecular Formular: C26H31N5O2S
Molecular Mass: 477.62164
Monoisotopic Mass: 477.21984626
SMILES and InChIs

SMILES:
c1(nc(sc1)C(C)C)C(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccc2)CC1
Canonical SMILES:
O=C(c1csc(n1)C(C)C)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccn1
InChI:
InChI=1S/C26H31N5O2S/c1-19(2)25-28-22(18-34-25)26(32)31-13-14-33-23-7-6-20(15-21(23)17-31)16-29-9-11-30(12-10-29)24-5-3-4-8-27-24/h3-8,15,18-19H,9-14,16-17H2,1-2H3
InChIKey:
AKPFULDKCROUST-UHFFFAOYSA-N

Cite this record

CBID:410135 http://www.chembase.cn/molecule-410135.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
IUPAC Traditional name
4-(2-isopropyl-1,3-thiazole-4-carbonyl)-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
Synonyms
4-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-7-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

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)
H Acceptors H Donor
LogD (pH = 5.5) 2.1185567  LogD (pH = 7.4) 3.85402 
Log P 4.1341667  Molar Refractivity 135.763 cm3
Polarizability 51.297913 Å3 Polar Surface Area 61.8 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.18  LOG S -4.17 
Polar Surface Area 61.8 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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