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N,N-dimethyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
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ChemBase ID:
470548
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Molecular Formular:
C18H20N6O2
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Molecular Mass:
352.3904
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Monoisotopic Mass:
352.16477391
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SMILES and InChIs
SMILES:
c1(c2c(on1)CCN(C2)Cc1nnn(c1)c1ccccc1)C(=O)N(C)C
Canonical SMILES:
CN(C(=O)c1noc2c1CN(CC2)Cc1nnn(c1)c1ccccc1)C
InChI:
InChI=1S/C18H20N6O2/c1-22(2)18(25)17-15-12-23(9-8-16(15)26-20-17)10-13-11-24(21-19-13)14-6-4-3-5-7-14/h3-7,11H,8-10,12H2,1-2H3
InChIKey:
VCBMFLAIDCMYBO-UHFFFAOYSA-N
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Cite this record
CBID:470548 http://www.chembase.cn/molecule-470548.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N,N-dimethyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
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IUPAC Traditional name
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N,N-dimethyl-5-[(1-phenyl-1,2,3-triazol-4-yl)methyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
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Synonyms
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N,N-dimethyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-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)
H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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1.0355949
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LogD (pH = 7.4)
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1.2025036
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Log P
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1.2051066
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Molar Refractivity
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98.6491 cm3
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Polarizability
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36.726128 Å3
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Polar Surface Area
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80.29 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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0
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Log P
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-0.84
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LOG S
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-2.36
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Polar Surface Area
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80.29 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