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7-(1,3-benzothiazol-2-yl)-4-[5-(4-methoxyphenyl)furan-2-carbonyl]-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
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ChemBase ID:
340548
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Molecular Formular:
C32H28N2O6S
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Molecular Mass:
568.63952
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Monoisotopic Mass:
568.16680763
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SMILES and InChIs
SMILES:
c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC1CCOC1)OCCN(C(=O)c1oc(cc1)c1ccc(cc1)OC)C2
Canonical SMILES:
COc1ccc(cc1)c1ccc(o1)C(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1nc2c(s1)cccc2
InChI:
InChI=1S/C32H28N2O6S/c1-36-23-8-6-20(7-9-23)26-10-11-27(40-26)32(35)34-13-15-38-30-22(18-34)16-21(17-28(30)39-24-12-14-37-19-24)31-33-25-4-2-3-5-29(25)41-31/h2-11,16-17,24H,12-15,18-19H2,1H3
InChIKey:
GMZXMEZJQHMQKJ-UHFFFAOYSA-N
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Cite this record
CBID:340548 http://www.chembase.cn/molecule-340548.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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7-(1,3-benzothiazol-2-yl)-4-[5-(4-methoxyphenyl)furan-2-carbonyl]-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
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IUPAC Traditional name
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7-(1,3-benzothiazol-2-yl)-4-[5-(4-methoxyphenyl)furan-2-carbonyl]-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
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Synonyms
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7-(1,3-benzothiazol-2-yl)-4-[5-(4-methoxyphenyl)-2-furoyl]-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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6
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H Donor
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0
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LogD (pH = 5.5)
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5.0447235
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LogD (pH = 7.4)
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5.0448666
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Log P
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5.0448685
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Molar Refractivity
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164.15 cm3
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Polarizability
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62.13578 Å3
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Polar Surface Area
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83.26 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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false
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H Acceptors
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7
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H Donor
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0
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Log P
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5.99
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LOG S
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-6.09
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Polar Surface Area
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83.26 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