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N-[4-(1-ethenyl-1H-pyrazol-4-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]-2,2-dimethylpropanamide
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ChemBase ID:
360380
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Molecular Formular:
C20H24N4O3
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Molecular Mass:
368.42956
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Monoisotopic Mass:
368.18484065
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SMILES and InChIs
SMILES:
c1(C2c3c(NC(=O)C2)cc(c(NC(=O)C(C)(C)C)c3)OC)cn(nc1)C=C
Canonical SMILES:
COc1cc2NC(=O)CC(c2cc1NC(=O)C(C)(C)C)c1cnn(c1)C=C
InChI:
InChI=1S/C20H24N4O3/c1-6-24-11-12(10-21-24)13-8-18(25)22-15-9-17(27-5)16(7-14(13)15)23-19(26)20(2,3)4/h6-7,9-11,13H,1,8H2,2-5H3,(H,22,25)(H,23,26)
InChIKey:
VFDLZAMERLOGLJ-UHFFFAOYSA-N
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Cite this record
CBID:360380 http://www.chembase.cn/molecule-360380.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[4-(1-ethenyl-1H-pyrazol-4-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]-2,2-dimethylpropanamide
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IUPAC Traditional name
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N-[4-(1-ethenylpyrazol-4-yl)-7-methoxy-2-oxo-3,4-dihydro-1H-quinolin-6-yl]-2,2-dimethylpropanamide
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Synonyms
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N-[7-methoxy-2-oxo-4-(1-vinyl-1H-pyrazol-4-yl)-1,2,3,4-tetrahydroquinolin-6-yl]-2,2-dimethylpropanamide
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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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12.308118
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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2.7495093
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LogD (pH = 7.4)
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2.7495463
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Log P
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2.749552
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Molar Refractivity
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116.4537 cm3
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Polarizability
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39.164673 Å3
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Polar Surface Area
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85.25 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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H Acceptors
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4
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H Donor
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2
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Log P
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1.06
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LOG S
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-3.7
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Polar Surface Area
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85.25 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