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2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]acetamide
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ChemBase ID:
224676
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Molecular Formular:
C20H18N6O3
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Molecular Mass:
390.39532
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Monoisotopic Mass:
390.14403847
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SMILES and InChIs
SMILES:
C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CC(=O)Nc1ccc(Cn2ncnc2)cc1
Canonical SMILES:
O=C(C[C@H]1NC(=O)c2c(NC1=O)cccc2)Nc1ccc(cc1)Cn1cncn1
InChI:
InChI=1S/C20H18N6O3/c27-18(23-14-7-5-13(6-8-14)10-26-12-21-11-22-26)9-17-20(29)24-16-4-2-1-3-15(16)19(28)25-17/h1-8,11-12,17H,9-10H2,(H,23,27)(H,24,29)(H,25,28)/t17-/m1/s1
InChIKey:
QFACGIYFOUIZMH-QGZVFWFLSA-N
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Cite this record
CBID:224676 http://www.chembase.cn/molecule-224676.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-(1H-1,2,4-triazol-1-ylmethyl)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-(1,2,4-triazol-1-ylmethyl)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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12.015214
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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1.4634466
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LogD (pH = 7.4)
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1.4636565
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Log P
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1.4636693
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Molar Refractivity
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119.8337 cm3
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Polarizability
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39.11987 Å3
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Polar Surface Area
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118.01 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