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3,4-dimethyl-N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]benzamide

ChemBase ID: 420239
Molecular Formular: C28H28N4O3
Molecular Mass: 468.54692
Monoisotopic Mass: 468.21614078
SMILES and InChIs

SMILES:
n1c(oc(c1CNC(=O)c1cc(c(cc1)C)C)C)c1cc(NC(=O)CCc2cnccc2)ccc1
Canonical SMILES:
O=C(Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1ccc(c(c1)C)C)CCc1cccnc1
InChI:
InChI=1S/C28H28N4O3/c1-18-9-11-22(14-19(18)2)27(34)30-17-25-20(3)35-28(32-25)23-7-4-8-24(15-23)31-26(33)12-10-21-6-5-13-29-16-21/h4-9,11,13-16H,10,12,17H2,1-3H3,(H,30,34)(H,31,33)
InChIKey:
HGYATRCKAKXPMG-UHFFFAOYSA-N

Cite this record

CBID:420239 http://www.chembase.cn/molecule-420239.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-dimethyl-N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]benzamide
IUPAC Traditional name
3,4-dimethyl-N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]benzamide
Synonyms
3,4-dimethyl-N-{[5-methyl-2-(3-{[3-(3-pyridinyl)propanoyl]amino}phenyl)-1,3-oxazol-4-yl]methyl}benzamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.81874  H Acceptors
H Donor LogD (pH = 5.5) 4.253603 
LogD (pH = 7.4) 4.344197  Log P 4.3455195 
Molar Refractivity 147.1956 cm3 Polarizability 51.556313 Å3
Polar Surface Area 97.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.56  LOG S -8.0 
Polar Surface Area 97.12 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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