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N-[2-(4-{[2-(3,4-dimethoxyphenyl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]pyridine-3-carboxamide

ChemBase ID: 321887
Molecular Formular: C27H26N4O5
Molecular Mass: 486.51914
Monoisotopic Mass: 486.19031995
SMILES and InChIs

SMILES:
c1(nc(c(o1)C)CNC(=O)Cc1cc(c(cc1)OC)OC)c1c(NC(=O)c2cnccc2)cccc1
Canonical SMILES:
COc1cc(ccc1OC)CC(=O)NCc1nc(oc1C)c1ccccc1NC(=O)c1cccnc1
InChI:
InChI=1S/C27H26N4O5/c1-17-22(16-29-25(32)14-18-10-11-23(34-2)24(13-18)35-3)31-27(36-17)20-8-4-5-9-21(20)30-26(33)19-7-6-12-28-15-19/h4-13,15H,14,16H2,1-3H3,(H,29,32)(H,30,33)
InChIKey:
BTLBHSNKCBNMFQ-UHFFFAOYSA-N

Cite this record

CBID:321887 http://www.chembase.cn/molecule-321887.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(4-{[2-(3,4-dimethoxyphenyl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]pyridine-3-carboxamide
IUPAC Traditional name
N-[2-(4-{[2-(3,4-dimethoxyphenyl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]pyridine-3-carboxamide
Synonyms
N-{2-[4-({[(3,4-dimethoxyphenyl)acetyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}nicotinamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 12.081217  H Acceptors
H Donor LogD (pH = 5.5) 2.5548213 
LogD (pH = 7.4) 2.5587068  Log P 2.5587654 
Molar Refractivity 145.4386 cm3 Polarizability 51.43073 Å3
Polar Surface Area 115.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.16  LOG S -5.25 
Polar Surface Area 115.58 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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