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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

ChemBase ID: 340852
Molecular Formular: C28H27N5O3
Molecular Mass: 481.54568
Monoisotopic Mass: 481.21138975
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

Cite this record

CBID:340852 http://www.chembase.cn/molecule-340852.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-N-({5-methyl-2-[3-(pyridine-4-amido)phenyl]-1,3-oxazol-4-yl}methyl)-1,2,3,4-tetrahydroquinoline-6-carboxamide
IUPAC Traditional name
1-methyl-N-({5-methyl-2-[3-(pyridine-4-amido)phenyl]-1,3-oxazol-4-yl}methyl)-3,4-dihydro-2H-quinoline-6-carboxamide
Synonyms
N-({2-[3-(isonicotinoylamino)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-1-methyl-1,2,3,4-tetrahydro-6-quinolinecarboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13937327 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.474379  H Acceptors
H Donor LogD (pH = 5.5) 3.4812636 
LogD (pH = 7.4) 3.4863746  Log P 3.4864435 
Molar Refractivity 150.8 cm3 Polarizability 52.021973 Å3
Polar Surface Area 100.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.66  LOG S -7.59 
Polar Surface Area 100.36 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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