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8-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

ChemBase ID: 470580
Molecular Formular: C19H21ClN4O2
Molecular Mass: 372.84864
Monoisotopic Mass: 372.13530361
SMILES and InChIs

SMILES:
c1(nc(c(o1)C)CN1CCC2(N=C(NC2=O)C)CC1)c1c(Cl)cccc1
Canonical SMILES:
CC1=NC2(C(=O)N1)CCN(CC2)Cc1nc(oc1C)c1ccccc1Cl
InChI:
InChI=1S/C19H21ClN4O2/c1-12-16(22-17(26-12)14-5-3-4-6-15(14)20)11-24-9-7-19(8-10-24)18(25)21-13(2)23-19/h3-6H,7-11H2,1-2H3,(H,21,23,25)
InChIKey:
FOVSNORKNDCKBW-UHFFFAOYSA-N

Cite this record

CBID:470580 http://www.chembase.cn/molecule-470580.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
IUPAC Traditional name
8-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
Synonyms
8-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.248351  H Acceptors
H Donor LogD (pH = 5.5) -0.44809914 
LogD (pH = 7.4) 1.2576412  Log P 1.7271525 
Molar Refractivity 109.7733 cm3 Polarizability 38.823017 Å3
Polar Surface Area 70.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.33  LOG S -3.91 
Polar Surface Area 70.73 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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