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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

ChemBase ID: 420063
Molecular Formular: C24H30N6O3
Molecular Mass: 450.5334
Monoisotopic Mass: 450.23793885
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

Cite this record

CBID:420063 http://www.chembase.cn/molecule-420063.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,N-diethyl-1-[(1s,4s)-4-(5-methyl-3-phenyl-1,2-oxazole-4-amido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
IUPAC Traditional name
N,N-diethyl-1-[(1s,4s)-4-(5-methyl-3-phenyl-1,2-oxazole-4-amido)cyclohexyl]-1,2,3-triazole-4-carboxamide
Synonyms
N,N-diethyl-1-(cis-4-{[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]amino}cyclohexyl)-1H-1,2,3-triazole-4-carboxamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 25917601 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.968713  H Acceptors
H Donor LogD (pH = 5.5) 2.9935613 
LogD (pH = 7.4) 2.9935622  Log P 2.9935625 
Molar Refractivity 137.1268 cm3 Polarizability 47.85659 Å3
Polar Surface Area 106.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.85  LOG S -5.61 
Polar Surface Area 106.15 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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