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methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-(1,2,5-thiadiazole-3-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
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ChemBase ID:
510167
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Molecular Formular:
C23H22N4O5S
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Molecular Mass:
466.50958
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Monoisotopic Mass:
466.13109082
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SMILES and InChIs
SMILES:
c12c(c(cc(=O)n1CCN(C(=O)c1nsnc1)CC2)OC1Cc2c(C1)cccc2)C(=O)OC
Canonical SMILES:
COC(=O)c1c(OC2Cc3c(C2)cccc3)cc(=O)n2c1CCN(CC2)C(=O)c1nsnc1
InChI:
InChI=1S/C23H22N4O5S/c1-31-23(30)21-18-6-7-26(22(29)17-13-24-33-25-17)8-9-27(18)20(28)12-19(21)32-16-10-14-4-2-3-5-15(14)11-16/h2-5,12-13,16H,6-11H2,1H3
InChIKey:
VNWKWHLTJWWCBW-UHFFFAOYSA-N
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Cite this record
CBID:510167 http://www.chembase.cn/molecule-510167.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-(1,2,5-thiadiazole-3-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
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IUPAC Traditional name
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methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-(1,2,5-thiadiazole-3-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
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Synonyms
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methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-(1,2,5-thiadiazol-3-ylcarbonyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
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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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1.4831377
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LogD (pH = 7.4)
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1.4831377
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Log P
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1.4831377
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Molar Refractivity
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124.0331 cm3
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Polarizability
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45.459408 Å3
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Polar Surface Area
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101.93 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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7
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H Donor
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0
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Log P
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2.12
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LOG S
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-3.49
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Polar Surface Area
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103.62 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent