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2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
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ChemBase ID:
224740
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Molecular Formular:
C18H14F3N3O4
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Molecular Mass:
393.3166696
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Monoisotopic Mass:
393.0936406
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SMILES and InChIs
SMILES:
C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CC(=O)Nc1ccc(OC(F)(F)F)cc1
Canonical SMILES:
O=C(C[C@H]1NC(=O)c2c(NC1=O)cccc2)Nc1ccc(cc1)OC(F)(F)F
InChI:
InChI=1S/C18H14F3N3O4/c19-18(20,21)28-11-7-5-10(6-8-11)22-15(25)9-14-17(27)23-13-4-2-1-3-12(13)16(26)24-14/h1-8,14H,9H2,(H,22,25)(H,23,27)(H,24,26)/t14-/m1/s1
InChIKey:
FMWZAKOXNSNVDD-CQSZACIVSA-N
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Cite this record
CBID:224740 http://www.chembase.cn/molecule-224740.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
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IUPAC Traditional name
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2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.016384
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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3.4289672
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LogD (pH = 7.4)
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3.4289575
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Log P
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3.4289675
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Molar Refractivity
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90.2139 cm3
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Polarizability
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33.782166 Å3
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Polar Surface Area
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96.53 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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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent