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N,N-diethyl-1-[(1s,4s)-4-(5-methyl-3-phenyl-1,2-oxazole-4-amido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
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ChemBase ID:
420063
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Molecular Formular:
C24H30N6O3
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Molecular Mass:
450.5334
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Monoisotopic Mass:
450.23793885
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SMILES and InChIs
SMILES:
c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)c2c(noc2C)c2ccccc2)CC1)C(=O)N(CC)CC
Canonical SMILES:
CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)c1c(C)onc1c1ccccc1)CC
InChI:
InChI=1S/C24H30N6O3/c1-4-29(5-2)24(32)20-15-30(28-26-20)19-13-11-18(12-14-19)25-23(31)21-16(3)33-27-22(21)17-9-7-6-8-10-17/h6-10,15,18-19H,4-5,11-14H2,1-3H3,(H,25,31)/t18-,19+
InChIKey:
KUGYBXHJFAALPN-KDURUIRLSA-N
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Cite this record
CBID:420063 http://www.chembase.cn/molecule-420063.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N,N-diethyl-1-[(1s,4s)-4-(5-methyl-3-phenyl-1,2-oxazole-4-amido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
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IUPAC Traditional name
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N,N-diethyl-1-[(1s,4s)-4-(5-methyl-3-phenyl-1,2-oxazole-4-amido)cyclohexyl]-1,2,3-triazole-4-carboxamide
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Synonyms
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N,N-diethyl-1-(cis-4-{[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]amino}cyclohexyl)-1H-1,2,3-triazole-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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13.968713
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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2.9935613
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LogD (pH = 7.4)
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2.9935622
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Log P
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2.9935625
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Molar Refractivity
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137.1268 cm3
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Polarizability
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47.85659 Å3
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Polar Surface Area
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106.15 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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7
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H Donor
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1
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Log P
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2.85
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LOG S
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-5.61
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Polar Surface Area
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106.15 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent