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N-{[3-methyl-7-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-2-carboxamide
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ChemBase ID:
340515
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Molecular Formular:
C26H24N4O3S
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Molecular Mass:
472.55876
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Monoisotopic Mass:
472.15691165
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SMILES and InChIs
SMILES:
c1(C(=O)N2Cc3c(c(CNC(=O)c4sccc4)c(nc3)C)CC2)c(noc1C)c1ccccc1
Canonical SMILES:
Cc1ncc2c(c1CNC(=O)c1cccs1)CCN(C2)C(=O)c1c(C)onc1c1ccccc1
InChI:
InChI=1S/C26H24N4O3S/c1-16-21(14-28-25(31)22-9-6-12-34-22)20-10-11-30(15-19(20)13-27-16)26(32)23-17(2)33-29-24(23)18-7-4-3-5-8-18/h3-9,12-13H,10-11,14-15H2,1-2H3,(H,28,31)
InChIKey:
VOKHPBNQOQYGSD-UHFFFAOYSA-N
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Cite this record
CBID:340515 http://www.chembase.cn/molecule-340515.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{[3-methyl-7-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-2-carboxamide
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IUPAC Traditional name
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N-{[3-methyl-7-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}thiophene-2-carboxamide
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Synonyms
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N-({3-methyl-7-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-thiophenecarboxamide
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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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14.066339
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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3.0873556
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LogD (pH = 7.4)
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3.255478
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Log P
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3.2581508
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Molar Refractivity
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132.1201 cm3
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Polarizability
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50.054142 Å3
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Polar Surface Area
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88.33 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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5
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H Donor
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1
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Log P
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3.65
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LOG S
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-6.82
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Polar Surface Area
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88.33 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