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2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-(2-oxo-2H-chromen-6-yl)acetamide
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ChemBase ID:
224833
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Molecular Formular:
C20H15N3O5
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Molecular Mass:
377.3502
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Monoisotopic Mass:
377.1011706
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SMILES and InChIs
SMILES:
C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CC(=O)Nc1cc2c(oc(=O)cc2)cc1
Canonical SMILES:
O=C(C[C@H]1NC(=O)c2c(NC1=O)cccc2)Nc1ccc2c(c1)ccc(=O)o2
InChI:
InChI=1S/C20H15N3O5/c24-17(21-12-6-7-16-11(9-12)5-8-18(25)28-16)10-15-20(27)22-14-4-2-1-3-13(14)19(26)23-15/h1-9,15H,10H2,(H,21,24)(H,22,27)(H,23,26)/t15-/m1/s1
InChIKey:
YCRSODFDBSDJIS-OAHLLOKOSA-N
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Cite this record
CBID:224833 http://www.chembase.cn/molecule-224833.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-(2-oxo-2H-chromen-6-yl)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-(2-oxochromen-6-yl)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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12.015803
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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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1.8079695
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LogD (pH = 7.4)
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1.8079596
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Log P
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1.8079696
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Molar Refractivity
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102.6342 cm3
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Polarizability
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37.2228 Å3
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Polar Surface Area
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113.6 Å2
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Rotatable Bonds
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3
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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