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N-{2-[5-methyl-4-({[(1R,2S)-2-propylcyclopropyl]formamido}methyl)-1,3-oxazol-2-yl]phenyl}pyridine-3-carboxamide
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ChemBase ID:
360261
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Molecular Formular:
C24H26N4O3
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Molecular Mass:
418.48824
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Monoisotopic Mass:
418.20049071
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SMILES and InChIs
SMILES:
c1(nc(c(o1)C)CNC(=O)[C@@H]1C[C@@H]1CCC)c1c(NC(=O)c2cnccc2)cccc1
Canonical SMILES:
CCC[C@H]1C[C@H]1C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)c1cccnc1
InChI:
InChI=1S/C24H26N4O3/c1-3-7-16-12-19(16)23(30)26-14-21-15(2)31-24(28-21)18-9-4-5-10-20(18)27-22(29)17-8-6-11-25-13-17/h4-6,8-11,13,16,19H,3,7,12,14H2,1-2H3,(H,26,30)(H,27,29)/t16-,19+/m0/s1
InChIKey:
XDUDXXNTPANWOH-QFBILLFUSA-N
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Cite this record
CBID:360261 http://www.chembase.cn/molecule-360261.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{2-[5-methyl-4-({[(1R,2S)-2-propylcyclopropyl]formamido}methyl)-1,3-oxazol-2-yl]phenyl}pyridine-3-carboxamide
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IUPAC Traditional name
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N-{2-[5-methyl-4-({[(1R,2S)-2-propylcyclopropyl]formamido}methyl)-1,3-oxazol-2-yl]phenyl}pyridine-3-carboxamide
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Synonyms
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N-(2-{5-methyl-4-[({[(1R*,2S*)-2-propylcyclopropyl]carbonyl}amino)methyl]-1,3-oxazol-2-yl}phenyl)nicotinamide
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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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12.090709
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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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2.9917765
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LogD (pH = 7.4)
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2.9956622
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Log P
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2.9957206
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Molar Refractivity
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128.9401 cm3
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Polarizability
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45.272446 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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1.66
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LOG S
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-5.74
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Polar Surface Area
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97.12 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