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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
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ChemBase ID:
420239
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Molecular Formular:
C28H28N4O3
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Molecular Mass:
468.54692
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Monoisotopic Mass:
468.21614078
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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
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Cite this record
CBID:420239 http://www.chembase.cn/molecule-420239.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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3,4-dimethyl-N-{[5-methyl-2-(3-{[3-(3-pyridinyl)propanoyl]amino}phenyl)-1,3-oxazol-4-yl]methyl}benzamide
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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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13.81874
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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4.253603
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LogD (pH = 7.4)
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4.344197
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Log P
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4.3455195
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Molar Refractivity
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147.1956 cm3
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Polarizability
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51.556313 Å3
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Polar Surface Area
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97.12 Å2
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Rotatable Bonds
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8
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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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3.56
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LOG S
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-8.0
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Polar Surface Area
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97.12 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent