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9-methoxy-7-oxo-N-(thiophen-2-ylmethyl)-3-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
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ChemBase ID:
370270
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Molecular Formular:
C24H24F3N3O3S
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Molecular Mass:
491.5258696
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Monoisotopic Mass:
491.1490473
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SMILES and InChIs
SMILES:
c12c(c(cc(=O)n1CCN(Cc1c(C(F)(F)F)cccc1)CC2)OC)C(=O)NCc1sccc1
Canonical SMILES:
COc1cc(=O)n2c(c1C(=O)NCc1cccs1)CCN(CC2)Cc1ccccc1C(F)(F)F
InChI:
InChI=1S/C24H24F3N3O3S/c1-33-20-13-21(31)30-11-10-29(15-16-5-2-3-7-18(16)24(25,26)27)9-8-19(30)22(20)23(32)28-14-17-6-4-12-34-17/h2-7,12-13H,8-11,14-15H2,1H3,(H,28,32)
InChIKey:
GOYYAOHNOOCXJK-UHFFFAOYSA-N
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Cite this record
CBID:370270 http://www.chembase.cn/molecule-370270.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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9-methoxy-7-oxo-N-(thiophen-2-ylmethyl)-3-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
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IUPAC Traditional name
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9-methoxy-7-oxo-N-(thiophen-2-ylmethyl)-3-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
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Synonyms
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9-methoxy-7-oxo-N-(2-thienylmethyl)-3-[2-(trifluoromethyl)benzyl]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
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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)
Acid pKa
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14.060183
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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1.5223311
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LogD (pH = 7.4)
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2.7095768
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Log P
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2.7981594
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Molar Refractivity
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126.3784 cm3
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Polarizability
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46.305866 Å3
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Polar Surface Area
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61.88 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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3.81
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LOG S
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-5.42
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Polar Surface Area
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63.57 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