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2-methyl-N-({8-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1,3-thiazole-4-carboxamide
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ChemBase ID:
321577
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Molecular Formular:
C24H31N3O2S
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Molecular Mass:
425.58684
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Monoisotopic Mass:
425.21369825
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SMILES and InChIs
SMILES:
c1(nc(sc1)C)C(=O)NCC1OC2(CCN(C/C(=C/c3ccccc3)/C)CC2)CC1
Canonical SMILES:
C/C(=C\c1ccccc1)/CN1CCC2(CC1)CCC(O2)CNC(=O)c1csc(n1)C
InChI:
InChI=1S/C24H31N3O2S/c1-18(14-20-6-4-3-5-7-20)16-27-12-10-24(11-13-27)9-8-21(29-24)15-25-23(28)22-17-30-19(2)26-22/h3-7,14,17,21H,8-13,15-16H2,1-2H3,(H,25,28)/b18-14+
InChIKey:
QJXCRRGZDGFSDG-NBVRZTHBSA-N
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Cite this record
CBID:321577 http://www.chembase.cn/molecule-321577.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-methyl-N-({8-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1,3-thiazole-4-carboxamide
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IUPAC Traditional name
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2-methyl-N-({8-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1,3-thiazole-4-carboxamide
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Synonyms
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2-methyl-N-({8-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)-1,3-thiazole-4-carboxamide
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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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14.6124325
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-0.0097540645
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LogD (pH = 7.4)
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1.6087977
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Log P
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3.162184
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Molar Refractivity
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122.1188 cm3
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Polarizability
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46.835766 Å3
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Polar Surface Area
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54.46 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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4.24
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LOG S
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-6.27
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Polar Surface Area
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54.46 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