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1-methyl-N-({5-methyl-2-[3-(pyridine-4-amido)phenyl]-1,3-oxazol-4-yl}methyl)-1,2,3,4-tetrahydroquinoline-6-carboxamide
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ChemBase ID:
340852
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Molecular Formular:
C28H27N5O3
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Molecular Mass:
481.54568
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Monoisotopic Mass:
481.21138975
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SMILES and InChIs
SMILES:
n1c(oc(c1CNC(=O)c1cc2c(N(CCC2)C)cc1)C)c1cc(NC(=O)c2ccncc2)ccc1
Canonical SMILES:
Cc1oc(nc1CNC(=O)c1ccc2c(c1)CCCN2C)c1cccc(c1)NC(=O)c1ccncc1
InChI:
InChI=1S/C28H27N5O3/c1-18-24(17-30-26(34)21-8-9-25-20(15-21)6-4-14-33(25)2)32-28(36-18)22-5-3-7-23(16-22)31-27(35)19-10-12-29-13-11-19/h3,5,7-13,15-16H,4,6,14,17H2,1-2H3,(H,30,34)(H,31,35)
InChIKey:
AOYWAOZLVJAVOG-UHFFFAOYSA-N
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Cite this record
CBID:340852 http://www.chembase.cn/molecule-340852.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-methyl-N-({5-methyl-2-[3-(pyridine-4-amido)phenyl]-1,3-oxazol-4-yl}methyl)-1,2,3,4-tetrahydroquinoline-6-carboxamide
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IUPAC Traditional name
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1-methyl-N-({5-methyl-2-[3-(pyridine-4-amido)phenyl]-1,3-oxazol-4-yl}methyl)-3,4-dihydro-2H-quinoline-6-carboxamide
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Synonyms
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N-({2-[3-(isonicotinoylamino)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-1-methyl-1,2,3,4-tetrahydro-6-quinolinecarboxamide
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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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12.474379
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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3.4812636
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LogD (pH = 7.4)
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3.4863746
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Log P
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3.4864435
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Molar Refractivity
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150.8 cm3
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Polarizability
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52.021973 Å3
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Polar Surface Area
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100.36 Å2
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Rotatable Bonds
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6
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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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2
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Log P
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3.66
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LOG S
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-7.59
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Polar Surface Area
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100.36 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent