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7-(1-benzothiophen-3-yl)-4-(furan-3-ylmethyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
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ChemBase ID:
370204
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Molecular Formular:
C26H25NO4S
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Molecular Mass:
447.546
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Monoisotopic Mass:
447.15042929
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SMILES and InChIs
SMILES:
c1(c2cc3c(c(c2)OC2CCOC2)OCCN(C3)Cc2cocc2)csc2c1cccc2
Canonical SMILES:
C1OCC(C1)Oc1cc(cc2c1OCCN(C2)Cc1cocc1)c1csc2c1cccc2
InChI:
InChI=1S/C26H25NO4S/c1-2-4-25-22(3-1)23(17-32-25)19-11-20-14-27(13-18-5-8-28-15-18)7-10-30-26(20)24(12-19)31-21-6-9-29-16-21/h1-5,8,11-12,15,17,21H,6-7,9-10,13-14,16H2
InChIKey:
RZTBSYJUDDQJMK-UHFFFAOYSA-N
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Cite this record
CBID:370204 http://www.chembase.cn/molecule-370204.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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7-(1-benzothiophen-3-yl)-4-(furan-3-ylmethyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
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IUPAC Traditional name
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7-(1-benzothiophen-3-yl)-4-(furan-3-ylmethyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
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Synonyms
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7-(1-benzothien-3-yl)-4-(3-furylmethyl)-9-(tetrahydro-3-furanyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
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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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4
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H Donor
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0
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LogD (pH = 5.5)
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3.2037287
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LogD (pH = 7.4)
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4.5702853
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Log P
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4.7169704
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Molar Refractivity
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124.7705 cm3
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Polarizability
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50.751556 Å3
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Polar Surface Area
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44.07 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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0
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Log P
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5.29
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LOG S
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-4.42
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Polar Surface Area
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44.07 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent