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N-{3-[4-({[5-(methoxymethyl)thiophen-2-yl]formamido}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-1-methylpiperidine-3-carboxamide
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ChemBase ID:
420262
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Molecular Formular:
C25H30N4O4S
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Molecular Mass:
482.5951
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Monoisotopic Mass:
482.19877646
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SMILES and InChIs
SMILES:
n1c(oc(c1CNC(=O)c1sc(cc1)COC)C)c1cc(NC(=O)C2CN(CCC2)C)ccc1
Canonical SMILES:
COCc1ccc(s1)C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)C1CCCN(C1)C
InChI:
InChI=1S/C25H30N4O4S/c1-16-21(13-26-24(31)22-10-9-20(34-22)15-32-3)28-25(33-16)17-6-4-8-19(12-17)27-23(30)18-7-5-11-29(2)14-18/h4,6,8-10,12,18H,5,7,11,13-15H2,1-3H3,(H,26,31)(H,27,30)
InChIKey:
CBHQNQACQKZDGL-UHFFFAOYSA-N
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Cite this record
CBID:420262 http://www.chembase.cn/molecule-420262.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{3-[4-({[5-(methoxymethyl)thiophen-2-yl]formamido}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-1-methylpiperidine-3-carboxamide
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IUPAC Traditional name
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N-{3-[4-({[5-(methoxymethyl)thiophen-2-yl]formamido}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-1-methylpiperidine-3-carboxamide
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Synonyms
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N-(3-{4-[({[5-(methoxymethyl)-2-thienyl]carbonyl}amino)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-1-methyl-3-piperidinecarboxamide
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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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13.355954
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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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LogD (pH = 5.5)
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-0.36171585
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LogD (pH = 7.4)
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1.2478335
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Log P
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2.8210714
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Molar Refractivity
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143.7606 cm3
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Polarizability
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50.565598 Å3
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Polar Surface Area
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96.7 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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6
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H Donor
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2
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Log P
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2.64
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LOG S
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-5.96
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Polar Surface Area
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96.7 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent